[(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate

C19H18O7 — CID 70258736

IUPAC[(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate
SMILESO=C(O[C@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C19H18O7/c20-13(11-7-3-1-4-8-11)14(21)17-15(22)16(23)19(25-17)26-18(24)12-9-5-2-6-10-12/h1-10,14-17,19,21-23H/t14?,15-,16-,17+,19+/m0/s1
InChIKeyDLGLDLQDRTWQAF-OJUDSDSPSA-N
MW358.35 g/mol
LogP0.53
Rot. Bonds5

About [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate (PubChem CID 70258736) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate
PubChem CID70258736
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Name[(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate
SMILESO=C(O[C@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C19H18O7/c20-13(11-7-3-1-4-8-11)14(21)17-15(22)16(23)19(25-17)26-18(24)12-9-5-2-6-10-12/h1-10,14-17,19,21-23H/t14?,15-,16-,17+,19+/m0/s1
InChIKeyDLGLDLQDRTWQAF-OJUDSDSPSA-N
XLogP0.53
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate
CID 174957513
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate (CID 70258736) is [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate is O=C(O[C@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate?
The InChIKey is DLGLDLQDRTWQAF-OJUDSDSPSA-N. The full InChI is InChI=1S/C19H18O7/c20-13(11-7-3-1-4-8-11)14(21)17-15(22)16(23)19(25-17)26-18(24)12-9-5-2-6-10-12/h1-10,14-17,19,21-23H/t14?,15-,16-,17+,19+/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate?
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate has a molecular weight of 358.35 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate is sourced from PubChem (CID 70258736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).