CAS
99131-26-7 Purity
96%
99131-26-7 Purity
96%
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(3Ar,4r,7e,11e,12ar)-3a,9,10,12a-tetrahydro-11-methyl-3-methylene-4,7-methanofuro[3,2-c]oxacycloundecin-2,6(3H,4H)-dione
CAS
99132-88-4
Catalog Number
ACM99132884
Category
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What is the IUPAC name of the compound?
The IUPAC name of the compound is (1R,2R,6E,8Z)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradeca-6,8,10-triene-4,12-dione.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C14H12O4/c1-7-4-3-5-9-6-10(17-14(9)16)11-8(2)13(15)18-12(7)11/h3-5,10-11H,2,6H2,1H3/b4-3-,9-5?,12-7+/t10-,11-/m1/s1.
What is the InChIKey of the compound?
The InChIKey of the compound is RYUUFEXRRMTGBH-SEOBCPRQSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CC1=C2C(C3CC(=CC=C1)C(=O)O3)C(=C)C(=O)O2.
What is the isomeric SMILES of the compound?
The isomeric SMILES of the compound is C/C/1=C\2/[C@@H]([C@H]3CC(=C/C=C1)C(=O)O3)C(=C)C(=O)O2.
What is the molecular weight of the compound?
The molecular weight of the compound is 244.24 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 1.9.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 4 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 0 rotatable bond counts.
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