[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C13H22O12S — CID 46905180

IUPAC[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(C)=O
InChIInChI=1S/C13H22O12S/c1-6(14)22-3-8(24-7(2)15)4-23-13-12(18)11(17)10(16)9(25-13)5-26(19,20)21/h8-13,16-18H,3-5H2,1-2H3,(H,19,20,21)/t8?,9-,10-,11+,12-,13+/m1/s1
InChIKeyQYDUPKWHIDQOGZ-NSIFWNNTSA-N
MW402.37 g/mol
LogP-2.81
Rot. Bonds8

About [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 46905180) has the molecular formula C13H22O12S and a molecular weight of 402.37 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID46905180
Molecular FormulaC13H22O12S
Molecular Weight402.37 g/mol
Exact Mass402.08
IUPAC Name[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(C)=O
InChIInChI=1S/C13H22O12S/c1-6(14)22-3-8(24-7(2)15)4-23-13-12(18)11(17)10(16)9(25-13)5-26(19,20)21/h8-13,16-18H,3-5H2,1-2H3,(H,19,20,21)/t8?,9-,10-,11+,12-,13+/m1/s1
InChIKeyQYDUPKWHIDQOGZ-NSIFWNNTSA-N
XLogP-2.81
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 155817580
[(2S,3S,4S,5R,6S)-6-[(2S)-2-acetyloxy-3-hexadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 168678248
[2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] acetate
CID 10382476
[6-(2-heptadecanoyloxy-3-tridecanoyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 133041022
[(2S,3S,6S)-6-[(2S)-3-docosanoyloxy-2-tetradecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134718277
[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134769545
[(2S,3S,6S)-6-[(2S)-3-heptadecanoyloxy-2-tetracosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134721590
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentacosanoyloxy-2-tetracosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134730543
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134739117
[(2S,3S,6S)-6-[(2S)-3-decanoyloxy-2-dodecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134760044
[(2S,3S,6S)-6-[(2S)-2-henicosanoyloxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134763328
[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-tetradecanoyloxy-2-undecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
CID 134754630

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 46905180) is [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is QYDUPKWHIDQOGZ-NSIFWNNTSA-N. The full InChI is InChI=1S/C13H22O12S/c1-6(14)22-3-8(24-7(2)15)4-23-13-12(18)11(17)10(16)9(25-13)5-26(19,20)21/h8-13,16-18H,3-5H2,1-2H3,(H,19,20,21)/t8?,9-,10-,11+,12-,13+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 402.37 g/mol, XLogP of -2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 46905180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).