phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C27H26O10 — CID 102340977

About phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 102340977) has the molecular formula C27H26O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 102340977
• Molecular Formula: C27H26O10
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.15
• IUPAC Name: phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: O=C(OCc1cc(C(=O)Oc2ccccc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
• InChI: InChI=1S/C27H26O10/c28-14-21-22(29)23(30)24(31)27(37-21)36-20-12-11-17(26(33)35-19-9-5-2-6-10-19)13-18(20)15-34-25(32)16-7-3-1-4-8-16/h1-13,21-24,27-31H,14-15H2/t21-,22-,23+,24-,27-/m1/s1
• InChIKey: KFVGVTKSFFTBLE-YIHAFMAISA-N
• XLogP: 1.44
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 102340977) is phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is O=C(OCc1cc(C(=O)Oc2ccccc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.

What is the InChIKey of phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is KFVGVTKSFFTBLE-YIHAFMAISA-N. The full InChI is InChI=1S/C27H26O10/c28-14-21-22(29)23(30)24(31)27(37-21)36-20-12-11-17(26(33)35-19-9-5-2-6-10-19)13-18(20)15-34-25(32)16-7-3-1-4-8-16/h1-13,21-24,27-31H,14-15H2/t21-,22-,23+,24-,27-/m1/s1.

What are the key properties of phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 510.50 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-(benzoyloxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 102340977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).