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

C27H22O9 — CID 10435678

IUPAC(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
SMILESO=C(OC[C@H]1O[C@@H](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-SSGKUCQKSA-N
MW490.46 g/mol
LogP3.15
Rot. Bonds8

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

(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid (PubChem CID 10435678) has the molecular formula C27H22O9 and a molecular weight of 490.46 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
PubChem CID10435678
Molecular FormulaC27H22O9
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC Name(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
SMILESO=C(OC[C@H]1O[C@@H](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-SSGKUCQKSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid (CID 10435678) is (2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid is O=C(OC[C@H]1O[C@@H](C(=O)O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid?
The InChIKey is SKHMDDZYUHLTKM-SSGKUCQKSA-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 (2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid?
(2R,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 (2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 10435678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).