3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol

C28H46O2 — CID 90852189

About 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol

3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol (PubChem CID 90852189) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol.

Molecular Properties

• Compound Name: 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol
• PubChem CID: 90852189
• Molecular Formula: C28H46O2
• Molecular Weight: 414.67 g/mol
• Exact Mass: 414.35
• IUPAC Name: 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol
• SMILES: C=C1C(O)CCC1C(C=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C)CO
• InChI: InChI=1S/C28H46O2/c1-18(2)19(3)9-10-20(4)25-12-13-26-22(8-7-15-28(25,26)6)16-23(17-29)24-11-14-27(30)21(24)5/h9-10,16,18-20,23-27,29-30H,5,7-8,11-15,17H2,1-4,6H3
• InChIKey: ZORJPVNKFRWLGU-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol?

The IUPAC name of 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol (CID 90852189) is 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol.

What is the SMILES notation for 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol?

The canonical SMILES for 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol is C=C1C(O)CCC1C(C=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C)CO.

What is the InChIKey of 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol?

The InChIKey is ZORJPVNKFRWLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2/c1-18(2)19(3)9-10-20(4)25-12-13-26-22(8-7-15-28(25,26)6)16-23(17-29)24-11-14-27(30)21(24)5/h9-10,16,18-20,23-27,29-30H,5,7-8,11-15,17H2,1-4,6H3.

What are the key properties of 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol?

3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol has a molecular weight of 414.67 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-methylidenecyclopentan-1-ol is sourced from PubChem (CID 90852189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).