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

C31H48O9S — CID 118056812

IUPAC3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C(C)CC(CCCOC(=O)C(C)(C)C)OC1C[C@@H]1O[C@H](CC(O)CO)[C@H](OC)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H48O9S/c1-20-15-23(11-10-14-38-30(34)31(3,4)5)39-26(21(20)2)17-27-25(19-41(35,36)24-12-8-7-9-13-24)29(37-6)28(40-27)16-22(33)18-32/h7-9,12-13,20,22-23,25-29,32-33H,2,10-11,14-19H2,1,3-6H3/t20?,22?,23?,25?,26?,27-,28+,29+/m0/s1
InChIKeyJNYCKADNBAFHDB-INLARBTRSA-N
MW596.78 g/mol
LogP3.71
Rot. Bonds13

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

3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 118056812) has the molecular formula C31H48O9S and a molecular weight of 596.78 g/mol. Its IUPAC name is 3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID118056812
Molecular FormulaC31H48O9S
Molecular Weight596.78 g/mol
Exact Mass596.30
IUPAC Name3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C(C)CC(CCCOC(=O)C(C)(C)C)OC1C[C@@H]1O[C@H](CC(O)CO)[C@H](OC)C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H48O9S/c1-20-15-23(11-10-14-38-30(34)31(3,4)5)39-26(21(20)2)17-27-25(19-41(35,36)24-12-8-7-9-13-24)29(37-6)28(40-27)16-22(33)18-32/h7-9,12-13,20,22-23,25-29,32-33H,2,10-11,14-19H2,1,3-6H3/t20?,22?,23?,25?,26?,27-,28+,29+/m0/s1
InChIKeyJNYCKADNBAFHDB-INLARBTRSA-N
XLogP3.71
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 118056817
(2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 138643302
3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol
CID 155032562
3-[(2S,5S)-5-[2-[(2S,4R,6R)-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]propan-1-ol
CID 159153718
propyl 3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-2,2-dimethylpropanoate
CID 175257934
3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 140830865
1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 138643400
(2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 154993910
3-[(2S,4R,6S)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
CID 130359020
3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 160621279
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 161407322
3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol
CID 88927902

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate (CID 118056812) is 3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C(C)CC(CCCOC(=O)C(C)(C)C)OC1C[C@@H]1O[C@H](CC(O)CO)[C@H](OC)C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is JNYCKADNBAFHDB-INLARBTRSA-N. The full InChI is InChI=1S/C31H48O9S/c1-20-15-23(11-10-14-38-30(34)31(3,4)5)39-26(21(20)2)17-27-25(19-41(35,36)24-12-8-7-9-13-24)29(37-6)28(40-27)16-22(33)18-32/h7-9,12-13,20,22-23,25-29,32-33H,2,10-11,14-19H2,1,3-6H3/t20?,22?,23?,25?,26?,27-,28+,29+/m0/s1.
What are the key properties of 3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate?
3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 596.78 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118056812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).