trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol

C29H45FO4 — CID 142882362

About trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol

trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol (PubChem CID 142882362) has the molecular formula C29H45FO4 and a molecular weight of 476.67 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol
• PubChem CID: 142882362
• Molecular Formula: C29H45FO4
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.33
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol
• SMILES: CCC(O)(/C=C/C=C/CC1CCC2/C(=C/C=C3C[C@@H](O)C(O)(CF)[C@H](O)C3)CCCC12C)CC
• InChI: InChI=1S/C29H45FO4/c1-4-28(33,5-2)17-8-6-7-11-23-14-15-24-22(10-9-16-27(23,24)3)13-12-21-18-25(31)29(34,20-30)26(32)19-21/h6-8,12-13,17,23-26,31-34H,4-5,9-11,14-16,18-20H2,1-3H3/b7-6+,17-8+,21-12-,22-13+/t23?,24?,25-,26-,27?,29?/m1/s1
• InChIKey: AWLZXKSEIFQNRY-RKDKSVTESA-N
• XLogP: 5.33
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol (CID 142882362) is trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol is CCC(O)(/C=C/C=C/CC1CCC2/C(=C/C=C3C[C@@H](O)C(O)(CF)[C@H](O)C3)CCCC12C)CC.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol?

The InChIKey is AWLZXKSEIFQNRY-RKDKSVTESA-N. The full InChI is InChI=1S/C29H45FO4/c1-4-28(33,5-2)17-8-6-7-11-23-14-15-24-22(10-9-16-27(23,24)3)13-12-21-18-25(31)29(34,20-30)26(32)19-21/h6-8,12-13,17,23-26,31-34H,4-5,9-11,14-16,18-20H2,1-3H3/b7-6+,17-8+,21-12-,22-13+/t23?,24?,25-,26-,27?,29?/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol?

trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol has a molecular weight of 476.67 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(fluoromethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 142882362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).