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

C26H22O8 — CID 141162171

IUPAC[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)COC(O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22O8/c27-23(17-10-4-1-5-11-17)32-20-16-31-26(30)22(34-25(29)19-14-8-3-9-15-19)21(20)33-24(28)18-12-6-2-7-13-18/h1-15,20-22,26,30H,16H2/t20-,21-,22+,26?/m0/s1
InChIKeyOLJXZMADUXHNCS-JJYZUEOJSA-N
MW462.45 g/mol
LogP3.01
Rot. Bonds6

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

[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate (PubChem CID 141162171) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
PubChem CID141162171
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)COC(O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22O8/c27-23(17-10-4-1-5-11-17)32-20-16-31-26(30)22(34-25(29)19-14-8-3-9-15-19)21(20)33-24(28)18-12-6-2-7-13-18/h1-15,20-22,26,30H,16H2/t20-,21-,22+,26?/m0/s1
InChIKeyOLJXZMADUXHNCS-JJYZUEOJSA-N
XLogP3.01
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5S)-3-benzoyloxy-2-hydroxy-5-methyloxan-4-yl] benzoate
CID 58572330
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CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171124167
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171125107
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate (CID 141162171) is [(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate is O=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)COC(O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate?
The InChIKey is OLJXZMADUXHNCS-JJYZUEOJSA-N. The full InChI is InChI=1S/C26H22O8/c27-23(17-10-4-1-5-11-17)32-20-16-31-26(30)22(34-25(29)19-14-8-3-9-15-19)21(20)33-24(28)18-12-6-2-7-13-18/h1-15,20-22,26,30H,16H2/t20-,21-,22+,26?/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate?
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate has a molecular weight of 462.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 141162171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).