[(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

C35H36O12 — CID 11114940

About [(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

[(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 (PubChem CID 11114940) has the molecular formula C35H36O12 and a molecular weight of 648.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 11114940
• Molecular Formula: C35H36O12
• Molecular Weight: 648.66 g/mol
• Exact Mass: 648.22
• IUPAC Name: [(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
• SMILES: C=CCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C35H36O12/c1-3-19-41-34-27(37)26(36)28(21(2)43-34)47-35-30(46-33(40)24-17-11-6-12-18-24)29(45-32(39)23-15-9-5-10-16-23)25(44-35)20-42-31(38)22-13-7-4-8-14-22/h3-18,21,25-30,34-37H,1,19-20H2,2H3/t21-,25-,26-,27+,28-,29-,30+,34+,35-/m0/s1
• InChIKey: XCONYQVKFVFABP-GNBJGCRJSA-N
• XLogP: 3.07
• TPSA: 156.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.66
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=CCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H]1O.

What is the InChIKey of [(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?

The InChIKey is XCONYQVKFVFABP-GNBJGCRJSA-N. The full InChI is InChI=1S/C35H36O12/c1-3-19-41-34-27(37)26(36)28(21(2)43-34)47-35-30(46-33(40)24-17-11-6-12-18-24)29(45-32(39)23-15-9-5-10-16-23)25(44-35)20-42-31(38)22-13-7-4-8-14-22/h3-18,21,25-30,34-37H,1,19-20H2,2H3/t21-,25-,26-,27+,28-,29-,30+,34+,35-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 648.66 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 11114940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).