(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C25H34O4S — CID 139637456

IUPAC(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESC[C@@](O)(/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O)C1CCCCC1
InChIInChI=1S/C25H34O4S/c1-25(27,20-8-4-2-5-9-20)13-12-22-23-15-18(14-19(23)16-24(22)26)17-30(28,29)21-10-6-3-7-11-21/h3,6-7,10-14,19-20,22-24,26-27H,2,4-5,8-9,15-17H2,1H3/b13-12+/t19-,22-,23-,24+,25+/m0/s1
InChIKeyITSGBCLKRJAKNT-ZNFWQGNKSA-N
MW430.61 g/mol
LogP4.29
Rot. Bonds6

About (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 139637456) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID139637456
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Name(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESC[C@@](O)(/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O)C1CCCCC1
InChIInChI=1S/C25H34O4S/c1-25(27,20-8-4-2-5-9-20)13-12-22-23-15-18(14-19(23)16-24(22)26)17-30(28,29)21-10-6-3-7-11-21/h3,6-7,10-14,19-20,22-24,26-27H,2,4-5,8-9,15-17H2,1H3/b13-12+/t19-,22-,23-,24+,25+/m0/s1
InChIKeyITSGBCLKRJAKNT-ZNFWQGNKSA-N
XLogP4.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
CID 11627214
(1S,2R,3aS,5E,6aR)-6a-(benzenesulfonyl)-1-[(E,3S)-3-hydroxyoct-1-enyl]-5-(5-phenylmethoxypentylidene)-1,2,3,3a,4,6-hexahydropentalen-2-ol
CID 13830738
(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol
CID 42599172
(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol
CID 134842046
6-[(4-Methylphenyl)sulfonyl-phenylmethyl]cyclohexa-2,4-dien-1-ol
CID 138966369
(E)-6-(benzenesulfonyl)-4-methyl-1-phenylhex-4-en-3-ol
CID 162418916
(3Z)-3-[(2E)-2-[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 53329657
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56995234
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-3-(benzenesulfonyl)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57242028
3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4S)-2-(benzenesulfonylmethyl)-3-methyl-4-[(2R)-2-methylbutyl]cyclopentyl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 58351199
trans-(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58783133
(5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-(benzenesulfonyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59886635

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 139637456) is (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is C[C@@](O)(/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O)C1CCCCC1.
What is the InChIKey of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is ITSGBCLKRJAKNT-ZNFWQGNKSA-N. The full InChI is InChI=1S/C25H34O4S/c1-25(27,20-8-4-2-5-9-20)13-12-22-23-15-18(14-19(23)16-24(22)26)17-30(28,29)21-10-6-3-7-11-21/h3,6-7,10-14,19-20,22-24,26-27H,2,4-5,8-9,15-17H2,1H3/b13-12+/t19-,22-,23-,24+,25+/m0/s1.
What are the key properties of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 430.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 139637456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).