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

C31H48O4S — CID 91509259

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

trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 91509259) has the molecular formula C31H48O4S and a molecular weight of 516.79 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 91509259
• Molecular Formula: C31H48O4S
• Molecular Weight: 516.79 g/mol
• Exact Mass: 516.33
• IUPAC Name: trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CCC4(S(=O)(=O)C(C)(C)C)CCC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C31H48O4S/c1-21(14-18-31(16-8-17-31)36(34,35)29(3,4)5)26-12-13-27-23(9-7-15-30(26,27)6)10-11-24-19-25(32)20-28(33)22(24)2/h10-12,21,25,27-28,32-33H,2,7-9,13-20H2,1,3-6H3/t21-,25-,27+,28+,30-/m1/s1
• InChIKey: GCMVEKFQOCHPCM-ARPJSNBVSA-N
• XLogP: 6.60
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.79
LogP ≤ 5	6.60
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-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 91509259) is trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-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-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CCC4(S(=O)(=O)C(C)(C)C)CCC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is GCMVEKFQOCHPCM-ARPJSNBVSA-N. The full InChI is InChI=1S/C31H48O4S/c1-21(14-18-31(16-8-17-31)36(34,35)29(3,4)5)26-12-13-27-23(9-7-15-30(26,27)6)10-11-24-19-25(32)20-28(33)22(24)2/h10-12,21,25,27-28,32-33H,2,7-9,13-20H2,1,3-6H3/t21-,25-,27+,28+,30-/m1/s1.

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

trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 516.79 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 91509259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).