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

C24H34O4S — CID 139637464

IUPAC(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCCC[C@H](O)/C=C/[C@H]1[C@H]2CC=C(CS(=O)(=O)c3ccccc3)[C@H]2C[C@H]1O
InChIInChI=1S/C24H34O4S/c1-2-3-4-6-9-19(25)13-15-22-21-14-12-18(23(21)16-24(22)26)17-29(27,28)20-10-7-5-8-11-20/h5,7-8,10-13,15,19,21-26H,2-4,6,9,14,16-17H2,1H3/b15-13+/t19-,21+,22-,23+,24+/m0/s1
InChIKeyGAJIOLGSDZVROT-PAXYETRSSA-N
MW418.60 g/mol
LogP4.29
Rot. Bonds10

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

(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 139637464) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID139637464
Molecular FormulaC24H34O4S
Molecular Weight418.60 g/mol
Exact Mass418.22
IUPAC Name(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCCC[C@H](O)/C=C/[C@H]1[C@H]2CC=C(CS(=O)(=O)c3ccccc3)[C@H]2C[C@H]1O
InChIInChI=1S/C24H34O4S/c1-2-3-4-6-9-19(25)13-15-22-21-14-12-18(23(21)16-24(22)26)17-29(27,28)20-10-7-5-8-11-20/h5,7-8,10-13,15,19,21-26H,2-4,6,9,14,16-17H2,1H3/b15-13+/t19-,21+,22-,23+,24+/m0/s1
InChIKeyGAJIOLGSDZVROT-PAXYETRSSA-N
XLogP4.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol
CID 134842046
(1S)-1-[(1S,2S)-2-(benzenesulfonyl)-2-ethenylcyclopentyl]propan-1-ol
CID 134979319
(1R,4R,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol
CID 139252765
(1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol
CID 139252766
(4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol
CID 58077653
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
(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
CID 58370605
(3R,5R,7R)-8-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
CID 58370622
(2R)-1-(benzenesulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 67921091
(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 70427204
(3R,5R,7R)-8-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
CID 89182197
(3E)-3-[(2E)-2-[(7R)-1-[4-(benzenesulfonyl)butan-2-yl]-7-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89622054

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 139637464) is (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCCC[C@H](O)/C=C/[C@H]1[C@H]2CC=C(CS(=O)(=O)c3ccccc3)[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is GAJIOLGSDZVROT-PAXYETRSSA-N. The full InChI is InChI=1S/C24H34O4S/c1-2-3-4-6-9-19(25)13-15-22-21-14-12-18(23(21)16-24(22)26)17-29(27,28)20-10-7-5-8-11-20/h5,7-8,10-13,15,19,21-26H,2-4,6,9,14,16-17H2,1H3/b15-13+/t19-,21+,22-,23+,24+/m0/s1.
What are the key properties of (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 418.60 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aS)-6-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxynon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 139637464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).