(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

C29H45FO3S — CID 142019795

IUPAC(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
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)CCC(C)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C29H45FO3S/c1-20-10-13-24(31)19-23(20)12-11-22-9-8-17-28(6)25(14-15-26(22)28)21(2)16-18-29(7,30)34(32,33)27(3,4)5/h11-12,14,21,24,26,31H,1,8-10,13,15-19H2,2-7H3/b22-11+,23-12-/t21-,24+,26+,28-,29?/m1/s1
InChIKeyCSRIGEBSJZEQGV-QBSLMUFOSA-N
MW492.74 g/mol
LogP7.39
Rot. Bonds6

About (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

(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 (PubChem CID 142019795) has the molecular formula C29H45FO3S and a molecular weight of 492.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142019795
Molecular FormulaC29H45FO3S
Molecular Weight492.74 g/mol
Exact Mass492.31
IUPAC Name(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
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)CCC(C)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12
InChIInChI=1S/C29H45FO3S/c1-20-10-13-24(31)19-23(20)12-11-22-9-8-17-28(6)25(14-15-26(22)28)21(2)16-18-29(7,30)34(32,33)27(3,4)5/h11-12,14,21,24,26,31H,1,8-10,13,15-19H2,2-7H3/b22-11+,23-12-/t21-,24+,26+,28-,29?/m1/s1
InChIKeyCSRIGEBSJZEQGV-QBSLMUFOSA-N
XLogP7.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 57.39
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-[(2R)-5-tert-butylsulfonyl-5-fluorohexan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 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)-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
(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
(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
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91171192
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-(1-tert-butylsulfonylcyclobutyl)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91509259
cis-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
CID 10718964
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)CCC(C)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is CSRIGEBSJZEQGV-QBSLMUFOSA-N. The full InChI is InChI=1S/C29H45FO3S/c1-20-10-13-24(31)19-23(20)12-11-22-9-8-17-28(6)25(14-15-26(22)28)21(2)16-18-29(7,30)34(32,33)27(3,4)5/h11-12,14,21,24,26,31H,1,8-10,13,15-19H2,2-7H3/b22-11+,23-12-/t21-,24+,26+,28-,29?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.74 g/mol, XLogP of 7.39, 6 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-[(2R)-5-tert-butylsulfonyl-5-fluorohexan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 142019795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).