[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate

C26H22O7 — CID 15870520

IUPAC[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
SMILESO=C(O[C@@H]1CO[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C26H22O7/c27-23(18-10-4-1-5-11-18)31-21-16-22(32-24(28)19-12-6-2-7-13-19)26(30-17-21)33-25(29)20-14-8-3-9-15-20/h1-15,21-22,26H,16-17H2/t21-,22+,26+/m0/s1
InChIKeyKEZJMNCBKFAZNC-VVZHRXSXSA-N
MW446.46 g/mol
LogP4.04
Rot. Bonds6

About [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate

[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate (PubChem CID 15870520) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
PubChem CID15870520
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
SMILESO=C(O[C@@H]1CO[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C26H22O7/c27-23(18-10-4-1-5-11-18)31-21-16-22(32-24(28)19-12-6-2-7-13-19)26(30-17-21)33-25(29)20-14-8-3-9-15-20/h1-15,21-22,26H,16-17H2/t21-,22+,26+/m0/s1
InChIKeyKEZJMNCBKFAZNC-VVZHRXSXSA-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,5S)-5-phenyloxolan-3-yl] benzoate
CID 101478527
CID 87858468
CID 87858468
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(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
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
benzoic acid;(3-benzoyloxy-4,5-dihydroxycyclohexyl) benzoate
CID 145437281
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate?
The IUPAC name of [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate (CID 15870520) is [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate is O=C(O[C@@H]1CO[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1)c1ccccc1.
What is the InChIKey of [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate?
The InChIKey is KEZJMNCBKFAZNC-VVZHRXSXSA-N. The full InChI is InChI=1S/C26H22O7/c27-23(18-10-4-1-5-11-18)31-21-16-22(32-24(28)19-12-6-2-7-13-19)26(30-17-21)33-25(29)20-14-8-3-9-15-20/h1-15,21-22,26H,16-17H2/t21-,22+,26+/m0/s1.
What are the key properties of [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate?
[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-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 [(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 15870520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).