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

C25H36O4S — CID 139637468

IUPAC(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC(C)C[C@H](O)/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H36O4S/c1-3-4-8-18(2)13-21(26)11-12-23-24-15-19(14-20(24)16-25(23)27)17-30(28,29)22-9-6-5-7-10-22/h5-7,9-12,14,18,20-21,23-27H,3-4,8,13,15-17H2,1-2H3/b12-11+/t18?,20-,21+,23-,24-,25+/m0/s1
InChIKeySJZVJVXVQBHKDN-BZEVTPFXSA-N
MW432.63 g/mol
LogP4.54
Rot. Bonds10

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

(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 139637468) has the molecular formula C25H36O4S and a molecular weight of 432.63 g/mol. Its IUPAC name is (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-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-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID139637468
Molecular FormulaC25H36O4S
Molecular Weight432.63 g/mol
Exact Mass432.23
IUPAC Name(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC(C)C[C@H](O)/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H36O4S/c1-3-4-8-18(2)13-21(26)11-12-23-24-15-19(14-20(24)16-25(23)27)17-30(28,29)22-9-6-5-7-10-22/h5-7,9-12,14,18,20-21,23-27H,3-4,8,13,15-17H2,1-2H3/b12-11+/t18?,20-,21+,23-,24-,25+/m0/s1
InChIKeySJZVJVXVQBHKDN-BZEVTPFXSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.54
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,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
(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
(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 70427204
1-[[3-(1-Hydroxybutyl)phenyl]sulfonylmethyl]cyclopentan-1-ol
CID 91207982
7-(benzenesulfonyl)-6-[(2R)-2-[(4R)-4-hydroxypentyl]-2-methylcyclopentyl]-2-methylheptan-2-ol
CID 117758866
(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol
CID 134452069
(2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol
CID 135242389
(2S)-3-[(2S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol
CID 135242607
methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
CID 139637454
methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
CID 139637455

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-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-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 139637468) is (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-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-hydroxy-5-methylnon-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-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC(C)C[C@H](O)/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is SJZVJVXVQBHKDN-BZEVTPFXSA-N. The full InChI is InChI=1S/C25H36O4S/c1-3-4-8-18(2)13-21(26)11-12-23-24-15-19(14-20(24)16-25(23)27)17-30(28,29)22-9-6-5-7-10-22/h5-7,9-12,14,18,20-21,23-27H,3-4,8,13,15-17H2,1-2H3/b12-11+/t18?,20-,21+,23-,24-,25+/m0/s1.
What are the key properties of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 432.63 g/mol, XLogP of 4.54, 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)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 139637468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).