(3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane

C32H43ClO2S — CID 142907597

IUPAC(3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane
SMILESC=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C([C@H](C)C/C=C(\Cl)S(=O)c3ccccc3)=CCC12.CC
InChIInChI=1S/C30H37ClO2S.C2H6/c1-21-11-15-25(32)20-24(21)14-13-23-8-7-19-30(3)27(16-17-28(23)30)22(2)12-18-29(31)34(33)26-9-5-4-6-10-26;1-2/h4-6,9-10,13-14,16,18,22,25,28,32H,1,7-8,11-12,15,17,19-20H2,2-3H3;1-2H3/b23-13+,24-14-,29-18+;/t22-,25?,28?,30?,34?;/m1./s1
InChIKeyGAUYJPJQIKMCRO-FFTKVUOKSA-N
MW527.21 g/mol
LogP9.02
Rot. Bonds6

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

(3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane (PubChem CID 142907597) has the molecular formula C32H43ClO2S and a molecular weight of 527.21 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane.

Molecular Properties

Compound Name(3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane
PubChem CID142907597
Molecular FormulaC32H43ClO2S
Molecular Weight527.21 g/mol
Exact Mass526.27
IUPAC Name(3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane
SMILESC=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C([C@H](C)C/C=C(\Cl)S(=O)c3ccccc3)=CCC12.CC
InChIInChI=1S/C30H37ClO2S.C2H6/c1-21-11-15-25(32)20-24(21)14-13-23-8-7-19-30(3)27(16-17-28(23)30)22(2)12-18-29(31)34(33)26-9-5-4-6-10-26;1-2/h4-6,9-10,13-14,16,18,22,25,28,32H,1,7-8,11-12,15,17,19-20H2,2-3H3;1-2H3/b23-13+,24-14-,29-18+;/t22-,25?,28?,30?,34?;/m1./s1
InChIKeyGAUYJPJQIKMCRO-FFTKVUOKSA-N
XLogP9.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.21
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(5,5-difluoro-5-methylsulfonylpentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 134472057
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5-fluorohexan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 142019795
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-methylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330355
(3aR,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[[(2Z)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethyl]-phenylphosphoryl]benzene
CID 158052033
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 134477191
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-4-(1-tert-butylsulfonylcyclopropyl)but-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330523
(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330522
5-[2-[(7aS)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91304129
trans-(1S,3R)-5-[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-methylidenecyclohexane-1,3-diol
CID 90796374
trans-(1R,3S)-5-[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-methylidenecyclohexane-1,3-diol
CID 91440262
3-amino-5-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 123712135
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R)-5-methylsulfonylpentan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(E)-5-methylsulfonylpent-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-fluoro-5-methylsulfonylpent-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-[(7aR)-7a-methyl-1-[4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethene
CID 160663891

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane?
The IUPAC name of (3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane (CID 142907597) is (3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane.
What is the SMILES notation for (3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane?
The canonical SMILES for (3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane is C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C([C@H](C)C/C=C(\Cl)S(=O)c3ccccc3)=CCC12.CC.
What is the InChIKey of (3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane?
The InChIKey is GAUYJPJQIKMCRO-FFTKVUOKSA-N. The full InChI is InChI=1S/C30H37ClO2S.C2H6/c1-21-11-15-25(32)20-24(21)14-13-23-8-7-19-30(3)27(16-17-28(23)30)22(2)12-18-29(31)34(33)26-9-5-4-6-10-26;1-2/h4-6,9-10,13-14,16,18,22,25,28,32H,1,7-8,11-12,15,17,19-20H2,2-3H3;1-2H3/b23-13+,24-14-,29-18+;/t22-,25?,28?,30?,34?;/m1./s1.
What are the key properties of (3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane?
(3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane has a molecular weight of 527.21 g/mol, XLogP of 9.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane is sourced from PubChem (CID 142907597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).