[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate

C30H28O8 — CID 11049571

IUPAC[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate
SMILESC=CC[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C30H28O8/c1-2-12-23-25(31)27(38-30(34)22-17-10-5-11-18-22)26(37-29(33)21-15-8-4-9-16-21)24(36-23)19-35-28(32)20-13-6-3-7-14-20/h2-11,13-18,23-27,31H,1,12,19H2/t23-,24-,25+,26-,27-/m1/s1
InChIKeyDDQHYTWGJZSHJM-IURCNINISA-N
MW516.55 g/mol
LogP4.00
Rot. Bonds9

About [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate

[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate (PubChem CID 11049571) has the molecular formula C30H28O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate
PubChem CID11049571
Molecular FormulaC30H28O8
Molecular Weight516.55 g/mol
Exact Mass516.18
IUPAC Name[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate
SMILESC=CC[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O
InChIInChI=1S/C30H28O8/c1-2-12-23-25(31)27(38-30(34)22-17-10-5-11-18-22)26(37-29(33)21-15-8-4-9-16-21)24(36-23)19-35-28(32)20-13-6-3-7-14-20/h2-11,13-18,23-27,31H,1,12,19H2/t23-,24-,25+,26-,27-/m1/s1
InChIKeyDDQHYTWGJZSHJM-IURCNINISA-N
XLogP4.00
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate
CID 11843318
[4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene
CID 174202213

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate (CID 11049571) is [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate is C=CC[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate?
The InChIKey is DDQHYTWGJZSHJM-IURCNINISA-N. The full InChI is InChI=1S/C30H28O8/c1-2-12-23-25(31)27(38-30(34)22-17-10-5-11-18-22)26(37-29(33)21-15-8-4-9-16-21)24(36-23)19-35-28(32)20-13-6-3-7-14-20/h2-11,13-18,23-27,31H,1,12,19H2/t23-,24-,25+,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate?
[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate has a molecular weight of 516.55 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 11049571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).