dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate

C18H24O10S — CID 101242586

IUPACdimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1[C@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24O10S/c1-25-16(21)13(17(22)26-2)12-15(14(20)11(9-19)28-18(12)27-3)29(23,24)10-7-5-4-6-8-10/h4-8,11-15,18-20H,9H2,1-3H3/t11-,12-,14-,15-,18-/m1/s1
InChIKeyXBZXVHAWOVHISQ-AJKMGBEJSA-N
MW432.45 g/mol
LogP-0.87
Rot. Bonds7

About dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate

dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate (PubChem CID 101242586) has the molecular formula C18H24O10S and a molecular weight of 432.45 g/mol. Its IUPAC name is dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate
PubChem CID101242586
Molecular FormulaC18H24O10S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC Namedimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1[C@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24O10S/c1-25-16(21)13(17(22)26-2)12-15(14(20)11(9-19)28-18(12)27-3)29(23,24)10-7-5-4-6-8-10/h4-8,11-15,18-20H,9H2,1-3H3/t11-,12-,14-,15-,18-/m1/s1
InChIKeyXBZXVHAWOVHISQ-AJKMGBEJSA-N
XLogP-0.87
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 23727254
methyl 2-[(2R,3S,4S,5R,6R)-6-[(1S,2S,4S,5S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxyheptyl]-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 102088962
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
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CID 18631996
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CID 90691173
2-(Benzenesulfonyl)-2-(1-hydroxyethyl)oxane-4-carboxylic acid
CID 135330979
(2R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoic acid
CID 153880511
1-deuterio-3-hydroxy-3-[(2R,3R,4S,5R)-3,4,5-tris(2-deuterio-2-oxoethyl)-3,4,5,6-tetrahydroxy-6-(2-phenylprop-2-enylsulfonyl)oxan-2-yl]propan-1-one
CID 155797679
(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol;(1S,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 159246990
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CID 172844616

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate (CID 101242586) is dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1[C@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate?
The InChIKey is XBZXVHAWOVHISQ-AJKMGBEJSA-N. The full InChI is InChI=1S/C18H24O10S/c1-25-16(21)13(17(22)26-2)12-15(14(20)11(9-19)28-18(12)27-3)29(23,24)10-7-5-4-6-8-10/h4-8,11-15,18-20H,9H2,1-3H3/t11-,12-,14-,15-,18-/m1/s1.
What are the key properties of dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate?
dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate has a molecular weight of 432.45 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R,3S,4R,5R,6R)-4-(benzenesulfonyl)-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]propanedioate is sourced from PubChem (CID 101242586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).