trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C28H43FO4S — CID 10368498

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10368498) has the molecular formula C28H43FO4S and a molecular weight of 494.71 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 10368498
• Molecular Formula: C28H43FO4S
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.29
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C/C=C(/F)S(=O)(=O)C(C)(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C28H43FO4S/c1-18(9-14-26(29)34(32,33)27(3,4)5)23-12-13-24-20(8-7-15-28(23,24)6)10-11-21-16-22(30)17-25(31)19(21)2/h10-11,14,18,22-25,30-31H,2,7-9,12-13,15-17H2,1,3-6H3/b20-10+,21-11-,26-14-/t18-,22-,23-,24+,25+,28-/m1/s1
• InChIKey: ICWSNMBDTGUTPQ-QORBZEAMSA-N
• XLogP: 6.18
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 10368498) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C/C=C(/F)S(=O)(=O)C(C)(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is ICWSNMBDTGUTPQ-QORBZEAMSA-N. The full InChI is InChI=1S/C28H43FO4S/c1-18(9-14-26(29)34(32,33)27(3,4)5)23-12-13-24-20(8-7-15-28(23,24)6)10-11-21-16-22(30)17-25(31)19(21)2/h10-11,14,18,22-25,30-31H,2,7-9,12-13,15-17H2,1,3-6H3/b20-10+,21-11-,26-14-/t18-,22-,23-,24+,25+,28-/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 494.71 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 10368498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).