trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol

C30H41F2NO2S — CID 88923584

About trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol

trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol (PubChem CID 88923584) has the molecular formula C30H41F2NO2S and a molecular weight of 517.73 g/mol. Its IUPAC name is trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
• PubChem CID: 88923584
• Molecular Formula: C30H41F2NO2S
• Molecular Weight: 517.73 g/mol
• Exact Mass: 517.28
• IUPAC Name: trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
• SMILES: [H]N=[S@@](=O)(c1ccccc1)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](C)C[C@H](O)C3=C)CCC[C@]12C
• InChI: InChI=1S/C30H41F2NO2S/c1-20-17-24(22(3)28(34)18-20)13-12-23-9-8-16-29(4)26(14-15-27(23)29)21(2)19-30(31,32)36(33,35)25-10-6-5-7-11-25/h5-7,10-13,20-21,26-28,33-34H,3,8-9,14-19H2,1-2,4H3/b23-12+,24-13-/t20-,21-,26-,27+,28+,29-,36-/m1/s1
• InChIKey: PASSHFFYQDWIKO-YLMKWDGOSA-N
• XLogP: 8.13
• TPSA: 61.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.73
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol?

The IUPAC name of trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol (CID 88923584) is trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol.

What is the SMILES notation for trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol?

The canonical SMILES for trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol is [H]N=[S@@](=O)(c1ccccc1)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](C)C[C@H](O)C3=C)CCC[C@]12C.

What is the InChIKey of trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol?

The InChIKey is PASSHFFYQDWIKO-YLMKWDGOSA-N. The full InChI is InChI=1S/C30H41F2NO2S/c1-20-17-24(22(3)28(34)18-20)13-12-23-9-8-16-29(4)26(14-15-27(23)29)21(2)19-30(31,32)36(33,35)25-10-6-5-7-11-25/h5-7,10-13,20-21,26-28,33-34H,3,8-9,14-19H2,1-2,4H3/b23-12+,24-13-/t20-,21-,26-,27+,28+,29-,36-/m1/s1.

What are the key properties of trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol?

trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol has a molecular weight of 517.73 g/mol, XLogP of 8.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 88923584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).