[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate

C23H34O9S — CID 11027322

IUPAC[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C/CO)C[C@@H](C[C@@H](O)[C@@H](C)O)O[C@@]1(O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H34O9S/c1-15(25)20(27)13-18-12-17(10-11-24)21(31-16(2)26)23(28,32-18)22(3,4)14-33(29,30)19-8-6-5-7-9-19/h5-10,15,18,20-21,24-25,27-28H,11-14H2,1-4H3/b17-10+/t15-,18+,20-,21+,23-/m1/s1
InChIKeyCJKPDVLMTVEJQO-YGBVUKQGSA-N
MW486.58 g/mol
LogP0.95
Rot. Bonds9

About [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate

[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate (PubChem CID 11027322) has the molecular formula C23H34O9S and a molecular weight of 486.58 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate
PubChem CID11027322
Molecular FormulaC23H34O9S
Molecular Weight486.58 g/mol
Exact Mass486.19
IUPAC Name[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C/CO)C[C@@H](C[C@@H](O)[C@@H](C)O)O[C@@]1(O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H34O9S/c1-15(25)20(27)13-18-12-17(10-11-24)21(31-16(2)26)23(28,32-18)22(3,4)14-33(29,30)19-8-6-5-7-9-19/h5-10,15,18,20-21,24-25,27-28H,11-14H2,1-4H3/b17-10+/t15-,18+,20-,21+,23-/m1/s1
InChIKeyCJKPDVLMTVEJQO-YGBVUKQGSA-N
XLogP0.95
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate with MolForge

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Related Compounds

(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887452
[(2E,6E)-5-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 11005628
[(2E,6E)-9-(benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 13826361
[(2E,6E)-8-hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 13826363
l-Acetoxy-5-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexene-1-yl)-9-(4-methylphenylsulfonyl)-nona-2,6-diene
CID 54036189
[8-Hydroxy-3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 54262005
[9-(Benzenesulfonyl)-8-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 54355841
3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 58077799
[9-(Benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl] acetate
CID 85376338
3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 88566844
3-[(2S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 117808899

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate (CID 11027322) is [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate is CC(=O)O[C@H]1/C(=C/CO)C[C@@H](C[C@@H](O)[C@@H](C)O)O[C@@]1(O)C(C)(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate?
The InChIKey is CJKPDVLMTVEJQO-YGBVUKQGSA-N. The full InChI is InChI=1S/C23H34O9S/c1-15(25)20(27)13-18-12-17(10-11-24)21(31-16(2)26)23(28,32-18)22(3,4)14-33(29,30)19-8-6-5-7-9-19/h5-10,15,18,20-21,24-25,27-28H,11-14H2,1-4H3/b17-10+/t15-,18+,20-,21+,23-/m1/s1.
What are the key properties of [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate?
[(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate has a molecular weight of 486.58 g/mol, XLogP of 0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-4-(2-hydroxyethylidene)oxan-3-yl] acetate is sourced from PubChem (CID 11027322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).