4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one

C28H48O5 — CID 163112938

About 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one

4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one (PubChem CID 163112938) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one.

Molecular Properties

• Compound Name: 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
• PubChem CID: 163112938
• Molecular Formula: C28H48O5
• Molecular Weight: 464.69 g/mol
• Exact Mass: 464.35
• IUPAC Name: 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
• SMILES: CC(C)C(C)CCC(C)(O)C1CCC(C2=CC(O)C3CC(O)CCC3(C)C2=O)C1(C)CCO
• InChI: InChI=1S/C28H48O5/c1-17(2)18(3)9-12-28(6,33)24-8-7-21(26(24,4)13-14-29)20-16-23(31)22-15-19(30)10-11-27(22,5)25(20)32/h16-19,21-24,29-31,33H,7-15H2,1-6H3
• InChIKey: RCYVHQDNTOQUPM-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one?

The IUPAC name of 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one (CID 163112938) is 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one.

What is the SMILES notation for 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one?

The canonical SMILES for 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one is CC(C)C(C)CCC(C)(O)C1CCC(C2=CC(O)C3CC(O)CCC3(C)C2=O)C1(C)CCO.

What is the InChIKey of 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one?

The InChIKey is RCYVHQDNTOQUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5/c1-17(2)18(3)9-12-28(6,33)24-8-7-21(26(24,4)13-14-29)20-16-23(31)22-15-19(30)10-11-27(22,5)25(20)32/h16-19,21-24,29-31,33H,7-15H2,1-6H3.

What are the key properties of 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one?

4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one has a molecular weight of 464.69 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 163112938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).