2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone

C34H27BrO10 — CID 66757960

IUPAC2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
SMILESO=C(c1ccccc1)C(O)[C@H]1O[C@@](O)(Br)[C@](O)(C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C34H27BrO10/c35-34(44)33(43,29(40)24-19-11-4-12-20-24)32(42,28(39)23-17-9-3-10-18-23)31(41,27(38)22-15-7-2-8-16-22)30(45-34)26(37)25(36)21-13-5-1-6-14-21/h1-20,26,30,37,41-44H/t26?,30-,31-,32+,33+,34-/m1/s1
InChIKeyUUDMMXFZPBKRKM-BAPGAINCSA-N
MW675.48 g/mol
LogP2.51
Rot. Bonds9

About 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone

2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone (PubChem CID 66757960) has the molecular formula C34H27BrO10 and a molecular weight of 675.48 g/mol. Its IUPAC name is 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
PubChem CID66757960
Molecular FormulaC34H27BrO10
Molecular Weight675.48 g/mol
Exact Mass674.08
IUPAC Name2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
SMILESO=C(c1ccccc1)C(O)[C@H]1O[C@@](O)(Br)[C@](O)(C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C34H27BrO10/c35-34(44)33(43,29(40)24-19-11-4-12-20-24)32(42,28(39)23-17-9-3-10-18-23)31(41,27(38)22-15-7-2-8-16-22)30(45-34)26(37)25(36)21-13-5-1-6-14-21/h1-20,26,30,37,41-44H/t26?,30-,31-,32+,33+,34-/m1/s1
InChIKeyUUDMMXFZPBKRKM-BAPGAINCSA-N
XLogP2.51
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.48
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone?
The IUPAC name of 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone (CID 66757960) is 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone is O=C(c1ccccc1)C(O)[C@H]1O[C@@](O)(Br)[C@](O)(C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone?
The InChIKey is UUDMMXFZPBKRKM-BAPGAINCSA-N. The full InChI is InChI=1S/C34H27BrO10/c35-34(44)33(43,29(40)24-19-11-4-12-20-24)32(42,28(39)23-17-9-3-10-18-23)31(41,27(38)22-15-7-2-8-16-22)30(45-34)26(37)25(36)21-13-5-1-6-14-21/h1-20,26,30,37,41-44H/t26?,30-,31-,32+,33+,34-/m1/s1.
What are the key properties of 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone?
2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone has a molecular weight of 675.48 g/mol, XLogP of 2.51, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone is sourced from PubChem (CID 66757960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).