trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol

C26H41FO3 — CID 89233386

About trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol (PubChem CID 89233386) has the molecular formula C26H41FO3 and a molecular weight of 420.61 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol
• PubChem CID: 89233386
• Molecular Formula: C26H41FO3
• Molecular Weight: 420.61 g/mol
• Exact Mass: 420.30
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol
• SMILES: CC(F)C[C@H](C)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
• InChI: InChI=1S/C26H41FO3/c1-17(14-18(2)27)22-10-11-23-20(6-4-12-26(22,23)3)9-8-19-15-24(29)21(7-5-13-28)25(30)16-19/h7-9,17-18,22-25,28-30H,4-6,10-16H2,1-3H3/b19-8-,20-9+,21-7+/t17-,18?,22?,23?,24+,25+,26+/m0/s1
• InChIKey: JBVVFQCNVFOAMS-WMONOAFHSA-N
• XLogP: 5.26
• 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	420.61
LogP ≤ 5	5.26
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-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol (CID 89233386) is trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol is CC(F)C[C@H](C)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol?

The InChIKey is JBVVFQCNVFOAMS-WMONOAFHSA-N. The full InChI is InChI=1S/C26H41FO3/c1-17(14-18(2)27)22-10-11-23-20(6-4-12-26(22,23)3)9-8-19-15-24(29)21(7-5-13-28)25(30)16-19/h7-9,17-18,22-25,28-30H,4-6,10-16H2,1-3H3/b19-8-,20-9+,21-7+/t17-,18?,22?,23?,24+,25+,26+/m0/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol has a molecular weight of 420.61 g/mol, XLogP of 5.26, 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-[(7aR)-1-[(2S)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropylidene)cyclohexane-1,3-diol is sourced from PubChem (CID 89233386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).