[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate

C25H26O9 — CID 11465558

IUPAC[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C25H26O9/c1-3-14-30-25-20(27)22(34-24(29)18-12-8-5-9-13-18)21(19(32-25)15-31-16(2)26)33-23(28)17-10-6-4-7-11-17/h3-13,19-22,25,27H,1,14-15H2,2H3/t19-,20+,21-,22-,25+/m1/s1
InChIKeyOBUKAOYAXWUBIF-GYLCGTKRSA-N
MW470.47 g/mol
LogP2.29
Rot. Bonds9

About [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate

[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 11465558) has the molecular formula C25H26O9 and a molecular weight of 470.47 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
PubChem CID11465558
Molecular FormulaC25H26O9
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C25H26O9/c1-3-14-30-25-20(27)22(34-24(29)18-12-8-5-9-13-18)21(19(32-25)15-31-16(2)26)33-23(28)17-10-6-4-7-11-17/h3-13,19-22,25,27H,1,14-15H2,2H3/t19-,20+,21-,22-,25+/m1/s1
InChIKeyOBUKAOYAXWUBIF-GYLCGTKRSA-N
XLogP2.29
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl]oxyoxolan-2-yl]methyl benzoate
CID 11114940
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4S,5R,6S)-4-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxy]-5-benzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 10605147
[(3S,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl] benzoate
CID 134852831
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 102303682
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 102271030

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate (CID 11465558) is [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
The InChIKey is OBUKAOYAXWUBIF-GYLCGTKRSA-N. The full InChI is InChI=1S/C25H26O9/c1-3-14-30-25-20(27)22(34-24(29)18-12-8-5-9-13-18)21(19(32-25)15-31-16(2)26)33-23(28)17-10-6-4-7-11-17/h3-13,19-22,25,27H,1,14-15H2,2H3/t19-,20+,21-,22-,25+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 470.47 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 11465558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).