5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C29H48O5S — CID 90731744

About 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 90731744) has the molecular formula C29H48O5S and a molecular weight of 508.77 g/mol. Its IUPAC name is 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 90731744
• Molecular Formula: C29H48O5S
• Molecular Weight: 508.77 g/mol
• Exact Mass: 508.32
• IUPAC Name: 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@@H](C)OCCCCS(=O)(=O)C(C)(C)C)CC[C@@H]23)CC(O)CC1O
• InChI: InChI=1S/C29H48O5S/c1-20-23(18-24(30)19-27(20)31)12-11-22-10-9-15-29(6)25(13-14-26(22)29)21(2)34-16-7-8-17-35(32,33)28(3,4)5/h11-12,21,24-27,30-31H,1,7-10,13-19H2,2-6H3/t21-,24?,25-,26+,27?,29-/m1/s1
• InChIKey: CPXYNGXASSCPTA-DFNFKNLOSA-N
• XLogP: 5.53
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.77
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 90731744) is 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-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 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@@H](C)OCCCCS(=O)(=O)C(C)(C)C)CC[C@@H]23)CC(O)CC1O.

What is the InChIKey of 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is CPXYNGXASSCPTA-DFNFKNLOSA-N. The full InChI is InChI=1S/C29H48O5S/c1-20-23(18-24(30)19-27(20)31)12-11-22-10-9-15-29(6)25(13-14-26(22)29)21(2)34-16-7-8-17-35(32,33)28(3,4)5/h11-12,21,24-27,30-31H,1,7-10,13-19H2,2-6H3/t21-,24?,25-,26+,27?,29-/m1/s1.

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

5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 508.77 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 90731744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).