[(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate

C15H20O8S — CID 134837501

IUPAC[(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate
SMILESCO[C@H]([C@@H]1OC(=O)C[C@@H](O)[C@H]1OS(C)(=O)=O)[C@H](O)c1ccccc1
InChIInChI=1S/C15H20O8S/c1-21-14(12(18)9-6-4-3-5-7-9)15-13(23-24(2,19)20)10(16)8-11(17)22-15/h3-7,10,12-16,18H,8H2,1-2H3/t10-,12-,13-,14+,15-/m1/s1
InChIKeyNLPXEESUGVXUIV-DVLUHMITSA-N
MW360.38 g/mol
LogP-0.24
Rot. Bonds6

About [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate

[(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate (PubChem CID 134837501) has the molecular formula C15H20O8S and a molecular weight of 360.38 g/mol. Its IUPAC name is [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate
PubChem CID134837501
Molecular FormulaC15H20O8S
Molecular Weight360.38 g/mol
Exact Mass360.09
IUPAC Name[(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate
SMILESCO[C@H]([C@@H]1OC(=O)C[C@@H](O)[C@H]1OS(C)(=O)=O)[C@H](O)c1ccccc1
InChIInChI=1S/C15H20O8S/c1-21-14(12(18)9-6-4-3-5-7-9)15-13(23-24(2,19)20)10(16)8-11(17)22-15/h3-7,10,12-16,18H,8H2,1-2H3/t10-,12-,13-,14+,15-/m1/s1
InChIKeyNLPXEESUGVXUIV-DVLUHMITSA-N
XLogP-0.24
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate with MolForge

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Related Compounds

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ethyl (2R,3S)-3-[3-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]phenyl]-2,3-dihydroxypropanoate
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(5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
CID 46837311
Methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate
CID 45360157
(4R,5S,6S,7S,8R)-4,5-diethoxy-6,7-dihydroxy-8-phenyloxocan-2-one
CID 9840225
(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-Dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo(13.3.1)nonadec-12-en-3-one
CID 72725084
Goniofupyrone
CID 10106135
(-)-Etharvensin
CID 177414
3-hydroxy-2-[hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 14777896

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate?
The IUPAC name of [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate (CID 134837501) is [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate.
What is the SMILES notation for [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate?
The canonical SMILES for [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate is CO[C@H]([C@@H]1OC(=O)C[C@@H](O)[C@H]1OS(C)(=O)=O)[C@H](O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate?
The InChIKey is NLPXEESUGVXUIV-DVLUHMITSA-N. The full InChI is InChI=1S/C15H20O8S/c1-21-14(12(18)9-6-4-3-5-7-9)15-13(23-24(2,19)20)10(16)8-11(17)22-15/h3-7,10,12-16,18H,8H2,1-2H3/t10-,12-,13-,14+,15-/m1/s1.
What are the key properties of [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate?
[(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate has a molecular weight of 360.38 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-hydroxy-2-[(1S,2R)-2-hydroxy-1-methoxy-2-phenylethyl]-6-oxooxan-3-yl] methanesulfonate is sourced from PubChem (CID 134837501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).