(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C29H44O3S — CID 131966530

IUPAC(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)C/C=C(\C)S(=O)(=O)CCCC)=CC[C@@H]12
InChIInChI=1S/C29H44O3S/c1-6-7-19-33(31,32)23(4)12-10-22(3)27-16-17-28-24(9-8-18-29(27,28)5)13-14-25-20-26(30)15-11-21(25)2/h12-14,16,22,26,28,30H,2,6-11,15,17-20H2,1,3-5H3/b23-12+,24-13+,25-14-/t22-,26+,28+,29-/m1/s1
InChIKeyVDJQYZUMIQLXMM-POELLNKOSA-N
MW472.74 g/mol
LogP7.22
Rot. Bonds8

About (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 131966530) has the molecular formula C29H44O3S and a molecular weight of 472.74 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID131966530
Molecular FormulaC29H44O3S
Molecular Weight472.74 g/mol
Exact Mass472.30
IUPAC Name(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)C/C=C(\C)S(=O)(=O)CCCC)=CC[C@@H]12
InChIInChI=1S/C29H44O3S/c1-6-7-19-33(31,32)23(4)12-10-22(3)27-16-17-28-24(9-8-18-29(27,28)5)13-14-25-20-26(30)15-11-21(25)2/h12-14,16,22,26,28,30H,2,6-11,15,17-20H2,1,3-5H3/b23-12+,24-13+,25-14-/t22-,26+,28+,29-/m1/s1
InChIKeyVDJQYZUMIQLXMM-POELLNKOSA-N
XLogP7.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.74
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 131966530) is (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)C/C=C(\C)S(=O)(=O)CCCC)=CC[C@@H]12.
What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is VDJQYZUMIQLXMM-POELLNKOSA-N. The full InChI is InChI=1S/C29H44O3S/c1-6-7-19-33(31,32)23(4)12-10-22(3)27-16-17-28-24(9-8-18-29(27,28)5)13-14-25-20-26(30)15-11-21(25)2/h12-14,16,22,26,28,30H,2,6-11,15,17-20H2,1,3-5H3/b23-12+,24-13+,25-14-/t22-,26+,28+,29-/m1/s1.
What are the key properties of (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 472.74 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-butylsulfonylhex-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 131966530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).