(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid

C27H22O9 — CID 69165848

IUPAC(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
SMILESO=C(OC[C@H]1OC(C(=O)O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O9/c28-24(29)23-22(36-27(32)19-14-8-3-9-15-19)21(35-26(31)18-12-6-2-7-13-18)20(34-23)16-33-25(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H,28,29)/t20-,21-,22-,23?/m1/s1
InChIKeySKHMDDZYUHLTKM-YRNFEDNZSA-N
MW490.46 g/mol
LogP3.15
Rot. Bonds8

About (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid

(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid (PubChem CID 69165848) has the molecular formula C27H22O9 and a molecular weight of 490.46 g/mol. Its IUPAC name is (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
PubChem CID69165848
Molecular FormulaC27H22O9
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC Name(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
SMILESO=C(OC[C@H]1OC(C(=O)O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O9/c28-24(29)23-22(36-27(32)19-14-8-3-9-15-19)21(35-26(31)18-12-6-2-7-13-18)20(34-23)16-33-25(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H,28,29)/t20-,21-,22-,23?/m1/s1
InChIKeySKHMDDZYUHLTKM-YRNFEDNZSA-N
XLogP3.15
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate
CID 169448687
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate
CID 135697191
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806353

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid?
The IUPAC name of (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid (CID 69165848) is (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid is O=C(OC[C@H]1OC(C(=O)O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid?
The InChIKey is SKHMDDZYUHLTKM-YRNFEDNZSA-N. The full InChI is InChI=1S/C27H22O9/c28-24(29)23-22(36-27(32)19-14-8-3-9-15-19)21(35-26(31)18-12-6-2-7-13-18)20(34-23)16-33-25(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H,28,29)/t20-,21-,22-,23?/m1/s1.
What are the key properties of (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid?
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid has a molecular weight of 490.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 69165848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).