1,3,5-Trihydroxyadamantane

• CAS: 99181-50-7
• Catalog Number: ACM99181507
• Category: Other Products
• Molecular Weight: 184.23g/mol
• Molecular Formula: C10H16O3
• IUPAC Name: adamantane-1,3,5-triol
• Canonical SMILES: C1C2CC3(CC1(CC(C2)(C3)O)O)O
• InChI: InChI=1S/C10H16O3/c11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8/h7,11-13H,1-6H2
• InChI Key: MCYBYTIPMYLHAK-UHFFFAOYSA-N
• Complexity: 206
• Covalently-Bonded Unit Count: 1
• Exact Mass: 184.109944g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Heavy Atom Count: 13
• Monoisotopic Mass: 184.109944g/mol
• Rotatable Bond Count: 0
• XLogP3: -0.5

Custom Q&A

What is the molecular formula of 1,3,5-Trihydroxyadamantane?

The molecular formula of 1,3,5-Trihydroxyadamantane is C10H16O3.

What is the molecular weight of 1,3,5-Trihydroxyadamantane?

The molecular weight of 1,3,5-Trihydroxyadamantane is 184.23 g/mol.

What is the IUPAC name of 1,3,5-Trihydroxyadamantane?

The IUPAC name of 1,3,5-Trihydroxyadamantane is adamantane-1,3,5-triol.

What is the InChI of 1,3,5-Trihydroxyadamantane?

The InChI of 1,3,5-Trihydroxyadamantane is InChI=1S/C10H16O3/c11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8/h7,11-13H,1-6H2.

What is the InChIKey of 1,3,5-Trihydroxyadamantane?

The InChIKey of 1,3,5-Trihydroxyadamantane is MCYBYTIPMYLHAK-UHFFFAOYSA-N.

What is the canonical SMILES of 1,3,5-Trihydroxyadamantane?

The canonical SMILES of 1,3,5-Trihydroxyadamantane is C1C2CC3(CC1(CC(C2)(C3)O)O)O.

What is the CAS number of 1,3,5-Trihydroxyadamantane?

The CAS number of 1,3,5-Trihydroxyadamantane is 99181-50-7.

What is the DSSTox Substance ID of 1,3,5-Trihydroxyadamantane?

The DSSTox Substance ID of 1,3,5-Trihydroxyadamantane is DTXSID50432519.

What is the XLogP3-AA value of 1,3,5-Trihydroxyadamantane?

The XLogP3-AA value of 1,3,5-Trihydroxyadamantane is -0.5.

Is 1,3,5-Trihydroxyadamantane a canonicalized compound?

Yes, 1,3,5-Trihydroxyadamantane is a canonicalized compound.