(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C29H40O3S — CID 88929570

IUPAC(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CCC(O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](C(C)CCS(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C29H40O3S/c1-21-11-14-25(30)20-24(21)13-12-23-8-7-18-29(3)27(15-16-28(23)29)22(2)17-19-33(31,32)26-9-5-4-6-10-26/h4-6,9-10,12-13,22,25,27-28,30H,1,7-8,11,14-20H2,2-3H3/b23-12+,24-13-/t22?,25?,27-,28+,29-/m1/s1
InChIKeyWEYXDRDBGNJZSG-MDDPRNMRSA-N
MW468.70 g/mol
LogP6.66
Rot. Bonds6

About (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 88929570) has the molecular formula C29H40O3S and a molecular weight of 468.70 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID88929570
Molecular FormulaC29H40O3S
Molecular Weight468.70 g/mol
Exact Mass468.27
IUPAC Name(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=C1CCC(O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](C(C)CCS(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C29H40O3S/c1-21-11-14-25(30)20-24(21)13-12-23-8-7-18-29(3)27(15-16-28(23)29)22(2)17-19-33(31,32)26-9-5-4-6-10-26/h4-6,9-10,12-13,22,25,27-28,30H,1,7-8,11,14-20H2,2-3H3/b23-12+,24-13-/t22?,25?,27-,28+,29-/m1/s1
InChIKeyWEYXDRDBGNJZSG-MDDPRNMRSA-N
XLogP6.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 88929570) is (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CCC(O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](C(C)CCS(=O)(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is WEYXDRDBGNJZSG-MDDPRNMRSA-N. The full InChI is InChI=1S/C29H40O3S/c1-21-11-14-25(30)20-24(21)13-12-23-8-7-18-29(3)27(15-16-28(23)29)22(2)17-19-33(31,32)26-9-5-4-6-10-26/h4-6,9-10,12-13,22,25,27-28,30H,1,7-8,11,14-20H2,2-3H3/b23-12+,24-13-/t22?,25?,27-,28+,29-/m1/s1.
What are the key properties of (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 468.70 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 88929570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).