[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate

C27H24O8 — CID 163022337

IUPAC[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccccc2)OC[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O8/c1-31-23-22(34-25(29)19-13-7-3-8-14-19)21(33-24(28)18-11-5-2-6-12-18)17-32-27(23)35-26(30)20-15-9-4-10-16-20/h2-16,21-23,27H,17H2,1H3/t21-,22+,23-,27+/m0/s1
InChIKeyTWKCUZPPTURDOC-NBCVKUGOSA-N
MW476.48 g/mol
LogP3.67
Rot. Bonds7

About [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate

[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate (PubChem CID 163022337) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
PubChem CID163022337
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1[C@@H](OC(=O)c2ccccc2)OC[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O8/c1-31-23-22(34-25(29)19-13-7-3-8-14-19)21(33-24(28)18-11-5-2-6-12-18)17-32-27(23)35-26(30)20-15-9-4-10-16-20/h2-16,21-23,27H,17H2,1H3/t21-,22+,23-,27+/m0/s1
InChIKeyTWKCUZPPTURDOC-NBCVKUGOSA-N
XLogP3.67
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] 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

[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 69025684
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
CID 15870520
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate (CID 163022337) is [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate is CO[C@@H]1[C@@H](OC(=O)c2ccccc2)OC[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate?
The InChIKey is TWKCUZPPTURDOC-NBCVKUGOSA-N. The full InChI is InChI=1S/C27H24O8/c1-31-23-22(34-25(29)19-13-7-3-8-14-19)21(33-24(28)18-11-5-2-6-12-18)17-32-27(23)35-26(30)20-15-9-4-10-16-20/h2-16,21-23,27H,17H2,1H3/t21-,22+,23-,27+/m0/s1.
What are the key properties of [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate?
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate has a molecular weight of 476.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 163022337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).