trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C27H42O3 — CID 143925045

About trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 143925045) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• PubChem CID: 143925045
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• SMILES: C=C(CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3)CCCC12C
• InChI: InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,22-25,28-30H,1-2,6-9,12-17H2,3-5H3/b21-11+/t22?,23?,24-,25-,27?/m1/s1
• InChIKey: WFDVJHYVGMNPMI-ZNWLIYGMSA-N
• XLogP: 5.62
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 143925045) is trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C(CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3)CCCC12C.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The InChIKey is WFDVJHYVGMNPMI-ZNWLIYGMSA-N. The full InChI is InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,22-25,28-30H,1-2,6-9,12-17H2,3-5H3/b21-11+/t22?,23?,24-,25-,27?/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 414.63 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 143925045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).