[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate

C15H20O7 — CID 11045184

IUPAC[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)O[C@@H]1[C@@H](CO)OC
InChIInChI=1S/C15H20O7/c1-19-10(8-16)11-12(20-2)13(15(18)21-11)22-14(17)9-6-4-3-5-7-9/h3-7,10-13,15-16,18H,8H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
InChIKeyLKNRTLPVYKHAGE-VVSAWPALSA-N
MW312.32 g/mol
LogP-0.05
Rot. Bonds6

About [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate

[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate (PubChem CID 11045184) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate
PubChem CID11045184
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)O[C@@H]1[C@@H](CO)OC
InChIInChI=1S/C15H20O7/c1-19-10(8-16)11-12(20-2)13(15(18)21-11)22-14(17)9-6-4-3-5-7-9/h3-7,10-13,15-16,18H,8H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
InChIKeyLKNRTLPVYKHAGE-VVSAWPALSA-N
XLogP-0.05
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate with MolForge

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Related Compounds

Diethylene glycol monobenzoate
CID 88603
Benzoyl-I2-d-glucoside
CID 12314096
(+)-Zeylenol
CID 14283260
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
1,2,3,4-Butanetetrol, 1,4-dibenzoate, (R*,R*)-
CID 569984
beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside
CID 10813903
Sucrose 6-benzoate
CID 10906400
1,6-Di-O-benzoylhexitol
CID 23653
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
Piperenol A
CID 14890277
beta-D-Glucopyranose, 6-benzoate
CID 12444646
[(2R,3Z)-2-hydroxy-3-(5-oxofuran-2-ylidene)propyl] benzoate
CID 10015453

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate (CID 11045184) is [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate is CO[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)O[C@@H]1[C@@H](CO)OC.
What is the InChIKey of [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate?
The InChIKey is LKNRTLPVYKHAGE-VVSAWPALSA-N. The full InChI is InChI=1S/C15H20O7/c1-19-10(8-16)11-12(20-2)13(15(18)21-11)22-14(17)9-6-4-3-5-7-9/h3-7,10-13,15-16,18H,8H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate?
[(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate has a molecular weight of 312.32 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-2-hydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]-4-methoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 11045184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).