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

C28H42F2O4S — CID 10768094

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

trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10768094) has the molecular formula C28H42F2O4S and a molecular weight of 512.70 g/mol. Its IUPAC name is trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 10768094
• Molecular Formula: C28H42F2O4S
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.28
• IUPAC Name: trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(F)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O
• InChI: InChI=1S/C28H42F2O4S/c1-18(13-15-28(29,30)35(33,34)26(3,4)5)23-11-12-24-20(8-7-14-27(23,24)6)9-10-21-16-22(31)17-25(32)19(21)2/h9-11,18,22,24-25,31-32H,2,7-8,12-17H2,1,3-6H3/b20-9+,21-10-/t18-,22+,24+,25-,27-/m1/s1
• InChIKey: OSPJYMBDVXXDAL-IDLFMYNDSA-N
• XLogP: 6.27
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 10768094) is trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

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

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

The InChIKey is OSPJYMBDVXXDAL-IDLFMYNDSA-N. The full InChI is InChI=1S/C28H42F2O4S/c1-18(13-15-28(29,30)35(33,34)26(3,4)5)23-11-12-24-20(8-7-14-27(23,24)6)9-10-21-16-22(31)17-25(32)19(21)2/h9-11,18,22,24-25,31-32H,2,7-8,12-17H2,1,3-6H3/b20-9+,21-10-/t18-,22+,24+,25-,27-/m1/s1.

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

trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 512.70 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 10768094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).