[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate

C27H24O9 — CID 134928682

IUPAC[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OO)C[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O9/c28-25(18-10-4-1-5-11-18)32-17-22-24(35-27(30)20-14-8-3-9-15-20)21(16-23(33-22)36-31)34-26(29)19-12-6-2-7-13-19/h1-15,21-24,31H,16-17H2/t21-,22-,23-,24-/m1/s1
InChIKeyYVBIOQUOFIUFFI-MOUTVQLLSA-N
MW492.48 g/mol
LogP3.90
Rot. Bonds8

About [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate

[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate (PubChem CID 134928682) has the molecular formula C27H24O9 and a molecular weight of 492.48 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
PubChem CID134928682
Molecular FormulaC27H24O9
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC Name[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OO)C[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O9/c28-25(18-10-4-1-5-11-18)32-17-22-24(35-27(30)20-14-8-3-9-15-20)21(16-23(33-22)36-31)34-26(29)19-12-6-2-7-13-19/h1-15,21-24,31H,16-17H2/t21-,22-,23-,24-/m1/s1
InChIKeyYVBIOQUOFIUFFI-MOUTVQLLSA-N
XLogP3.90
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 167273482
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-deuterio-6-hydroxyoxan-2-yl]methyl benzoate
CID 136768618
[(2R,5R)-3-benzoyloxy-5-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl benzoate
CID 70918304
[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 89051207
[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate (CID 134928682) is [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](OO)C[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate?
The InChIKey is YVBIOQUOFIUFFI-MOUTVQLLSA-N. The full InChI is InChI=1S/C27H24O9/c28-25(18-10-4-1-5-11-18)32-17-22-24(35-27(30)20-14-8-3-9-15-20)21(16-23(33-22)36-31)34-26(29)19-12-6-2-7-13-19/h1-15,21-24,31H,16-17H2/t21-,22-,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate?
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate has a molecular weight of 492.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 134928682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).