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

C27H24O8 — CID 14094513

IUPAC[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O8/c1-31-27-23(35-26(30)20-15-9-4-10-16-20)22(34-25(29)19-13-7-3-8-14-19)21(17-32-27)33-24(28)18-11-5-2-6-12-18/h2-16,21-23,27H,17H2,1H3/t21-,22+,23-,27-/m1/s1
InChIKeyBMICZGNBUCUNFZ-QSGNWFJVSA-N
MW476.48 g/mol
LogP3.67
Rot. Bonds7

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

[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate (PubChem CID 14094513) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
PubChem CID14094513
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O8/c1-31-27-23(35-26(30)20-15-9-4-10-16-20)22(34-25(29)19-13-7-3-8-14-19)21(17-32-27)33-24(28)18-11-5-2-6-12-18/h2-16,21-23,27H,17H2,1H3/t21-,22+,23-,27-/m1/s1
InChIKeyBMICZGNBUCUNFZ-QSGNWFJVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate (CID 14094513) is [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate is CO[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate?
The InChIKey is BMICZGNBUCUNFZ-QSGNWFJVSA-N. The full InChI is InChI=1S/C27H24O8/c1-31-27-23(35-26(30)20-15-9-4-10-16-20)22(34-25(29)19-13-7-3-8-14-19)21(17-32-27)33-24(28)18-11-5-2-6-12-18/h2-16,21-23,27H,17H2,1H3/t21-,22+,23-,27-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate?
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-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 [(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 14094513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).