(1S)-3-[2-[(3aS,7aS)-1-[(2R)-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 123188486

IUPAC(1S)-3-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-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)CC1=CC=C1CCC[C@]2(C)C([C@H](C)CC=CS(=O)(=O)C(C)(C)C)=CC[C@@H]12
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/t21-,24+,26+,28-/m1/s1
InChIKeyQKEGMTKMIWLHRJ-HWMSKCLUSA-N
MW458.71 g/mol
LogP6.83
Rot. Bonds5

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

(1S)-3-[2-[(3aS,7aS)-1-[(2R)-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 123188486) has the molecular formula C28H42O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is (1S)-3-[2-[(3aS,7aS)-1-[(2R)-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(1S)-3-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID123188486
Molecular FormulaC28H42O3S
Molecular Weight458.71 g/mol
Exact Mass458.29
IUPAC Name(1S)-3-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-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)CC1=CC=C1CCC[C@]2(C)C([C@H](C)CC=CS(=O)(=O)C(C)(C)C)=CC[C@@H]12
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/t21-,24+,26+,28-/m1/s1
InChIKeyQKEGMTKMIWLHRJ-HWMSKCLUSA-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 (1S)-3-[2-[(3aS,7aS)-1-[(2R)-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

Related Compounds

Lunacalcipol
CID 10672195
trans-(1R,3S,5E)-5-[(2Z)-2-[(3aS,7aS)-1-[(2R)-4-tert-butylsulfonylbutan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44343102
(5E)-5-[(2Z)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44343115
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162674867
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-(trifluoromethylsulfonyl)pentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 17757782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44517674
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-propan-2-ylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 44517675
(7E)-(3S,6R)-6,19-epithio-9,10-seco-5(10),7,22-ergostatrien-3-ol S,S-dioxide
CID 9547237
(7E)-(3S,6S)-6,19-epithio-9,10-seco-5(10),7,22-ergostatrien-3-ol S,S-dioxide
CID 9547238
1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorvitamin D3/1alpha-hydroxy-24-methylsulfonyl-25,26,27-trinorcholecalciferol
CID 9547291
trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10028635
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10345559

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[2-[(3aS,7aS)-1-[(2R)-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 (1S)-3-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 123188486) is (1S)-3-[2-[(3aS,7aS)-1-[(2R)-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 (1S)-3-[2-[(3aS,7aS)-1-[(2R)-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 (1S)-3-[2-[(3aS,7aS)-1-[(2R)-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=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)C([C@H](C)CC=CS(=O)(=O)C(C)(C)C)=CC[C@@H]12.
What is the InChIKey of (1S)-3-[2-[(3aS,7aS)-1-[(2R)-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-HWMSKCLUSA-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/t21-,24+,26+,28-/m1/s1.
What are the key properties of (1S)-3-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(1S)-3-[2-[(3aS,7aS)-1-[(2R)-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 (1S)-3-[2-[(3aS,7aS)-1-[(2R)-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 123188486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).