CAS
94923-29-2 Purity
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94923-29-2 Purity
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(E)-5,9-Anhydro-6,7-O-cyclohexylidene-2,3,4,8-tetradeoxy-8-c-(ethoxycarbonyl)methyl-3-methyl-D-allo-non-2-enitol
CAS
94926-27-9
Catalog Number
ACM94926279
Category
Other Products
Molecular Weight
368.464480 [g/mol]
Molecular Formula
C20H32O6
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Specification
Synonyms
94926-27-9
IUPAC Name
ethyl (E)-4-[(3aS,4R,7R,7aR)-7-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1-cyclohexane]-4-yl]-3-methylbut-2-enoate
Canonical SMILES
CCOC(=O)C=C(C)CC1C2C(C(CO1)CCO)OC3(O2)CCCCC3
InChI Key
OHMPDEIJLFPZCQ-USDTXFSSSA-N
H-Bond Acceptor
6
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C20H32O6.
What is the IUPAC name of the compound?
The IUPAC name of the compound is ethyl (E)-4-[(3aS,4R,7R,7aR)-7-(2-hydroxyethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate.
What is the InChIKey of the compound?
The InChIKey of the compound is OHMPDEIJLFPZCQ-USDTXFSSSA-N.
What is the canonical SMILES representation of the compound?
The canonical SMILES representation of the compound is CCOC(=O)C=C(C)CC1C2C(C(CO1)CCO)OC3(O2)CCCCC3.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 2.8.
How many hydrogen bond donor atoms are in the compound?
There are 1 hydrogen bond donor atom in the compound.
How many hydrogen bond acceptor atoms are in the compound?
There are 6 hydrogen bond acceptor atoms in the compound.
How many rotatable bonds are in the compound?
There are 7 rotatable bonds in the compound.
What is the exact mass of the compound?
The exact mass of the compound is 368.21988874 g/mol.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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