2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one

C21H34O6 — CID 139584968

About 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one

2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one (PubChem CID 139584968) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
• PubChem CID: 139584968
• Molecular Formula: C21H34O6
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.24
• IUPAC Name: 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one
• SMILES: CC(CCC(O)C(C)(C)O)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O
• InChI: InChI=1S/C21H34O6/c1-12(5-8-18(24)20(2,3)26)13-9-10-21(4,27)15(13)11-14-16(22)6-7-17(23)19(14)25/h9,12,15,17-18,23-27H,5-8,10-11H2,1-4H3
• InChIKey: FIXRZLUOASIPBK-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 118.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.50
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?

The IUPAC name of 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one (CID 139584968) is 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one.

What is the SMILES notation for 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?

The canonical SMILES for 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one is CC(CCC(O)C(C)(C)O)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O.

What is the InChIKey of 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?

The InChIKey is FIXRZLUOASIPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-12(5-8-18(24)20(2,3)26)13-9-10-21(4,27)15(13)11-14-16(22)6-7-17(23)19(14)25/h9,12,15,17-18,23-27H,5-8,10-11H2,1-4H3.

What are the key properties of 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one?

2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one has a molecular weight of 382.50 g/mol, XLogP of 2.16, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3,4-dihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 139584968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).