5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C26H40O3 — CID 75068216

About 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 75068216) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• PubChem CID: 75068216
• Molecular Formula: C26H40O3
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.30
• IUPAC Name: 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(O)CC(=CC=C2CCCC3(C)C(=CCCCC(C)(C)O)CCC23)CC1O
• InChI: InChI=1S/C26H40O3/c1-18-23(27)16-19(17-24(18)28)10-11-20-8-7-15-26(4)21(12-13-22(20)26)9-5-6-14-25(2,3)29/h9-11,22-24,27-29H,1,5-8,12-17H2,2-4H3
• InChIKey: ROBWDHHBRICTRR-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The IUPAC name of 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 75068216) is 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The canonical SMILES for 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1C(O)CC(=CC=C2CCCC3(C)C(=CCCCC(C)(C)O)CCC23)CC1O.

What is the InChIKey of 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The InChIKey is ROBWDHHBRICTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-18-23(27)16-19(17-24(18)28)10-11-20-8-7-15-26(4)21(12-13-22(20)26)9-5-6-14-25(2,3)29/h9-11,22-24,27-29H,1,5-8,12-17H2,2-4H3.

What are the key properties of 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 400.60 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 75068216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).