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

C12H20O12S — CID 155817580

IUPAC[(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCC(=O)O[C@H](COC=O)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O12S/c1-6(14)23-7(2-21-5-13)3-22-12-11(17)10(16)9(15)8(24-12)4-25(18,19)20/h5,7-12,15-17H,2-4H2,1H3,(H,18,19,20)/t7-,8-,9-,10+,11-,12-/m1/s1
InChIKeyMUGOBSBAMAQKAW-ZZLGJBLRSA-N
MW388.35 g/mol
LogP-3.20
Rot. Bonds9

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

[(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 155817580) has the molecular formula C12H20O12S and a molecular weight of 388.35 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
PubChem CID155817580
Molecular FormulaC12H20O12S
Molecular Weight388.35 g/mol
Exact Mass388.07
IUPAC Name[(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILESCC(=O)O[C@H](COC=O)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O12S/c1-6(14)23-7(2-21-5-13)3-22-12-11(17)10(16)9(15)8(24-12)4-25(18,19)20/h5,7-12,15-17H,2-4H2,1H3,(H,18,19,20)/t7-,8-,9-,10+,11-,12-/m1/s1
InChIKeyMUGOBSBAMAQKAW-ZZLGJBLRSA-N
XLogP-3.20
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 5-3.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R,6S)-6-(2,3-diacetyloxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 46905180
[(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
[(3S,4R,6S)-3,4,5-trihydroxy-6-(2-methylbutoxy)oxan-2-yl]methanesulfonic acid
CID 89269267
[(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
[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
[(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
[(2R,3R,6R)-6-[(2S)-2-decanoyloxy-3-hexacosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 134769545

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The IUPAC name of [(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 155817580) is [(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The canonical SMILES for [(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC(=O)O[C@H](COC=O)CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
The InChIKey is MUGOBSBAMAQKAW-ZZLGJBLRSA-N. The full InChI is InChI=1S/C12H20O12S/c1-6(14)23-7(2-21-5-13)3-22-12-11(17)10(16)9(15)8(24-12)4-25(18,19)20/h5,7-12,15-17H,2-4H2,1H3,(H,18,19,20)/t7-,8-,9-,10+,11-,12-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?
[(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 388.35 g/mol, XLogP of -3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-6-[(2S)-2-acetyloxy-3-formyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 155817580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).