2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone

C21H21ClO7 — CID 68625484

IUPAC2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)C(O)[C@H]1OC(O)(Cl)[C@H](O)[C@@]1(O)C(=O)c1ccccc1C
InChIInChI=1S/C21H21ClO7/c1-11-7-3-5-9-13(11)15(23)16(24)18-20(27,19(26)21(22,28)29-18)17(25)14-10-6-4-8-12(14)2/h3-10,16,18-19,24,26-28H,1-2H3/t16?,18-,19-,20-,21?/m1/s1
InChIKeyBLJWWJQKIDEYQG-NPZFLSJWSA-N
MW420.85 g/mol
LogP1.11
Rot. Bonds5

About 2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone

2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone (PubChem CID 68625484) has the molecular formula C21H21ClO7 and a molecular weight of 420.85 g/mol. Its IUPAC name is 2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
PubChem CID68625484
Molecular FormulaC21H21ClO7
Molecular Weight420.85 g/mol
Exact Mass420.10
IUPAC Name2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)C(O)[C@H]1OC(O)(Cl)[C@H](O)[C@@]1(O)C(=O)c1ccccc1C
InChIInChI=1S/C21H21ClO7/c1-11-7-3-5-9-13(11)15(23)16(24)18-20(27,19(26)21(22,28)29-18)17(25)14-10-6-4-8-12(14)2/h3-10,16,18-19,24,26-28H,1-2H3/t16?,18-,19-,20-,21?/m1/s1
InChIKeyBLJWWJQKIDEYQG-NPZFLSJWSA-N
XLogP1.11
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone (CID 68625484) is 2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)C(O)[C@H]1OC(O)(Cl)[C@H](O)[C@@]1(O)C(=O)c1ccccc1C.
What is the InChIKey of 2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The InChIKey is BLJWWJQKIDEYQG-NPZFLSJWSA-N. The full InChI is InChI=1S/C21H21ClO7/c1-11-7-3-5-9-13(11)15(23)16(24)18-20(27,19(26)21(22,28)29-18)17(25)14-10-6-4-8-12(14)2/h3-10,16,18-19,24,26-28H,1-2H3/t16?,18-,19-,20-,21?/m1/s1.
What are the key properties of 2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone has a molecular weight of 420.85 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 68625484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).