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

C28H42O3S — CID 53329482

IUPAC(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)C/C=C/S(=O)(=O)C(C)(C)C)=CCC12
InChIInChI=1S/C28H42O3S/c1-20-11-14-24(29)19-23(20)13-12-22-10-7-17-28(6)25(15-16-26(22)28)21(2)9-8-18-32(30,31)27(3,4)5/h8,12-13,15,18,21,24,26,29H,1,7,9-11,14,16-17,19H2,2-6H3/b18-8+,22-12+,23-13-
InChIKeyQKEGMTKMIWLHRJ-LMCUVABCSA-N
MW458.71 g/mol
LogP6.83
Rot. Bonds5

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

(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 53329482) has the molecular formula C28H42O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID53329482
Molecular FormulaC28H42O3S
Molecular Weight458.71 g/mol
Exact Mass458.29
IUPAC Name(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)C/C=C/S(=O)(=O)C(C)(C)C)=CCC12
InChIInChI=1S/C28H42O3S/c1-20-11-14-24(29)19-23(20)13-12-22-10-7-17-28(6)25(15-16-26(22)28)21(2)9-8-18-32(30,31)27(3,4)5/h8,12-13,15,18,21,24,26,29H,1,7,9-11,14,16-17,19H2,2-6H3/b18-8+,22-12+,23-13-
InChIKeyQKEGMTKMIWLHRJ-LMCUVABCSA-N
XLogP6.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 53329482) is (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-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 (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C(C(C)C/C=C/S(=O)(=O)C(C)(C)C)=CCC12.
What is the InChIKey of (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is QKEGMTKMIWLHRJ-LMCUVABCSA-N. The full InChI is InChI=1S/C28H42O3S/c1-20-11-14-24(29)19-23(20)13-12-22-10-7-17-28(6)25(15-16-26(22)28)21(2)9-8-18-32(30,31)27(3,4)5/h8,12-13,15,18,21,24,26,29H,1,7,9-11,14,16-17,19H2,2-6H3/b18-8+,22-12+,23-13-.
What are the key properties of (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-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 458.71 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonylpent-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 53329482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).