[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate

C26H22O7 — CID 14079539

IUPAC[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
SMILESO=C(OC1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO1)c1ccccc1
InChIInChI=1S/C26H22O7/c27-24(18-10-4-1-5-11-18)31-21-16-23(33-26(29)20-14-8-3-9-15-20)30-17-22(21)32-25(28)19-12-6-2-7-13-19/h1-15,21-23H,16-17H2/t21-,22+,23?/m0/s1
InChIKeyHYQISMBJGQVBLA-ZVTBYLAHSA-N
MW446.46 g/mol
LogP4.04
Rot. Bonds6

About [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate

[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate (PubChem CID 14079539) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
PubChem CID14079539
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
SMILESO=C(OC1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO1)c1ccccc1
InChIInChI=1S/C26H22O7/c27-24(18-10-4-1-5-11-18)31-21-16-23(33-26(29)20-14-8-3-9-15-20)30-17-22(21)32-25(28)19-12-6-2-7-13-19/h1-15,21-23H,16-17H2/t21-,22+,23?/m0/s1
InChIKeyHYQISMBJGQVBLA-ZVTBYLAHSA-N
XLogP4.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(4S,5R)-2-methoxy-5-(4-methylbenzoyl)oxyoxan-4-yl] 4-methylbenzoate
CID 118988834
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
CID 15870520
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate?
The IUPAC name of [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate (CID 14079539) is [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate.
What is the SMILES notation for [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate?
The canonical SMILES for [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate is O=C(OC1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)CO1)c1ccccc1.
What is the InChIKey of [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate?
The InChIKey is HYQISMBJGQVBLA-ZVTBYLAHSA-N. The full InChI is InChI=1S/C26H22O7/c27-24(18-10-4-1-5-11-18)31-21-16-23(33-26(29)20-14-8-3-9-15-20)30-17-22(21)32-25(28)19-12-6-2-7-13-19/h1-15,21-23H,16-17H2/t21-,22+,23?/m0/s1.
What are the key properties of [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate?
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate has a molecular weight of 446.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate is sourced from PubChem (CID 14079539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).