5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol

C20H34O6 — CID 163107144

About 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol

5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol (PubChem CID 163107144) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol.

Molecular Properties

• Compound Name: 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol
• PubChem CID: 163107144
• Molecular Formula: C20H34O6
• Molecular Weight: 370.49 g/mol
• Exact Mass: 370.24
• IUPAC Name: 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol
• SMILES: C=C1C(O)CC(O)C2(CO)CCC3(O)C(C)(CCC3(O)C(C)C)CC12O
• InChI: InChI=1S/C20H34O6/c1-12(2)18(24)7-5-16(4)10-19(25)13(3)14(22)9-15(23)17(19,11-21)6-8-20(16,18)26/h12,14-15,21-26H,3,5-11H2,1-2,4H3
• InChIKey: AJYFXQZYMUVGKD-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 121.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.49
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	6
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 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol?

The IUPAC name of 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol (CID 163107144) is 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol.

What is the SMILES notation for 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol?

The canonical SMILES for 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol is C=C1C(O)CC(O)C2(CO)CCC3(O)C(C)(CCC3(O)C(C)C)CC12O.

What is the InChIKey of 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol?

The InChIKey is AJYFXQZYMUVGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6/c1-12(2)18(24)7-5-16(4)10-19(25)13(3)14(22)9-15(23)17(19,11-21)6-8-20(16,18)26/h12,14-15,21-26H,3,5-11H2,1-2,4H3.

What are the key properties of 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol?

5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol has a molecular weight of 370.49 g/mol, XLogP of 0.48, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5a-(hydroxymethyl)-10a-methyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-3,3a,6,8,9a-pentol is sourced from PubChem (CID 163107144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).