propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate

C31H48O9S — CID 175257932

IUPACpropyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate
SMILESC=C1[C@H](C)C[C@@H](CC(C)(C)C(=O)OCCC)O[C@@H]1C[C@@H]1O[C@H](CC(O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H48O9S/c1-7-13-38-30(34)31(4,5)17-23-14-20(2)21(3)26(39-23)16-27-25(19-41(35,36)24-11-9-8-10-12-24)29(37-6)28(40-27)15-22(33)18-32/h8-12,20,22-23,25-29,32-33H,3,7,13-19H2,1-2,4-6H3/t20-,22?,23+,25+,26-,27+,28-,29-/m1/s1
InChIKeyYDQGJVVEERXKEP-QFGDFRLNSA-N
MW596.78 g/mol
LogP3.71
Rot. Bonds14

About propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate

propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate (PubChem CID 175257932) has the molecular formula C31H48O9S and a molecular weight of 596.78 g/mol. Its IUPAC name is propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namepropyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate
PubChem CID175257932
Molecular FormulaC31H48O9S
Molecular Weight596.78 g/mol
Exact Mass596.30
IUPAC Namepropyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate
SMILESC=C1[C@H](C)C[C@@H](CC(C)(C)C(=O)OCCC)O[C@@H]1C[C@@H]1O[C@H](CC(O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H48O9S/c1-7-13-38-30(34)31(4,5)17-23-14-20(2)21(3)26(39-23)16-27-25(19-41(35,36)24-11-9-8-10-12-24)29(37-6)28(40-27)15-22(33)18-32/h8-12,20,22-23,25-29,32-33H,3,7,13-19H2,1-2,4-6H3/t20-,22?,23+,25+,26-,27+,28-,29-/m1/s1
InChIKeyYDQGJVVEERXKEP-QFGDFRLNSA-N
XLogP3.71
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.78
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

[(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
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate
CID 134981921
(1S,2R,5Z,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 90661039
(1S,2R,5E,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5469629
3-[(2S,5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 58077772
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
3-[(2S)-5-[(3R,5R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 58077840
3-[(2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 58370579
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,3aS,7aS)-5-[(2R,4R)-5-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 89182142

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate (CID 175257932) is propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate is C=C1[C@H](C)C[C@@H](CC(C)(C)C(=O)OCCC)O[C@@H]1C[C@@H]1O[C@H](CC(O)CO)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate?
The InChIKey is YDQGJVVEERXKEP-QFGDFRLNSA-N. The full InChI is InChI=1S/C31H48O9S/c1-7-13-38-30(34)31(4,5)17-23-14-20(2)21(3)26(39-23)16-27-25(19-41(35,36)24-11-9-8-10-12-24)29(37-6)28(40-27)15-22(33)18-32/h8-12,20,22-23,25-29,32-33H,3,7,13-19H2,1-2,4-6H3/t20-,22?,23+,25+,26-,27+,28-,29-/m1/s1.
What are the key properties of propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate?
propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate has a molecular weight of 596.78 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 175257932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).