(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

C25H38O3S — CID 134472056

IUPAC(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
SMILESC=C1CCC(O)C/C1=C/C=C1\CCC[C@]2(C)C(C(C)C/C=C/S(C)(=O)=O)CC[C@@H]12
InChIInChI=1S/C25H38O3S/c1-18-9-12-22(26)17-21(18)11-10-20-8-5-15-25(3)23(13-14-24(20)25)19(2)7-6-16-29(4,27)28/h6,10-11,16,19,22-24,26H,1,5,7-9,12-15,17H2,2-4H3/b16-6+,20-10+,21-11-/t19?,22?,23?,24-,25+/m0/s1
InChIKeyOSADHYYBHHDMBQ-KMVNMMQVSA-N
MW418.64 g/mol
LogP5.74
Rot. Bonds5

About (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

(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 (PubChem CID 134472056) has the molecular formula C25H38O3S and a molecular weight of 418.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134472056
Molecular FormulaC25H38O3S
Molecular Weight418.64 g/mol
Exact Mass418.25
IUPAC Name(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
SMILESC=C1CCC(O)C/C1=C/C=C1\CCC[C@]2(C)C(C(C)C/C=C/S(C)(=O)=O)CC[C@@H]12
InChIInChI=1S/C25H38O3S/c1-18-9-12-22(26)17-21(18)11-10-20-8-5-15-25(3)23(13-14-24(20)25)19(2)7-6-16-29(4,27)28/h6,10-11,16,19,22-24,26H,1,5,7-9,12-15,17H2,2-4H3/b16-6+,20-10+,21-11-/t19?,22?,23?,24-,25+/m0/s1
InChIKeyOSADHYYBHHDMBQ-KMVNMMQVSA-N
XLogP5.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(1S,3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexan-1-ol
CID 142026083
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5283675
(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88558217
(3Z)-3-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5363362
(6R)-6-[(1R,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-3-one
CID 87851858
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
CID 140979132
calcium;(1S,3Z)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydride
CID 173100505
(6S)-6-[(4E,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 12881395
(3S,6R)-6-[(1R,4E)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 176520107
6-[4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 1590
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-ethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 155271188
(3R)-6-[(4E,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 131769915

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 134472056) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCC(O)C/C1=C/C=C1\CCC[C@]2(C)C(C(C)C/C=C/S(C)(=O)=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is OSADHYYBHHDMBQ-KMVNMMQVSA-N. The full InChI is InChI=1S/C25H38O3S/c1-18-9-12-22(26)17-21(18)11-10-20-8-5-15-25(3)23(13-14-24(20)25)19(2)7-6-16-29(4,27)28/h6,10-11,16,19,22-24,26H,1,5,7-9,12-15,17H2,2-4H3/b16-6+,20-10+,21-11-/t19?,22?,23?,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.64 g/mol, XLogP of 5.74, 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-[(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 is sourced from PubChem (CID 134472056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).