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

C21H21ClO6 — CID 67633291

IUPAC2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)C(O)[C@H]1OC(Cl)[C@@H](O)[C@@]1(O)C(=O)c1ccccc1C
InChIInChI=1S/C21H21ClO6/c1-11-7-3-5-9-13(11)15(23)16(24)19-21(27,18(26)20(22)28-19)17(25)14-10-6-4-8-12(14)2/h3-10,16,18-20,24,26-27H,1-2H3/t16?,18-,19-,20?,21+/m1/s1
InChIKeyZDBCJDSKTKBSGA-FIDDMVQESA-N
MW404.85 g/mol
LogP1.79
Rot. Bonds5

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

2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone (PubChem CID 67633291) has the molecular formula C21H21ClO6 and a molecular weight of 404.85 g/mol. Its IUPAC name is 2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
PubChem CID67633291
Molecular FormulaC21H21ClO6
Molecular Weight404.85 g/mol
Exact Mass404.10
IUPAC Name2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)C(O)[C@H]1OC(Cl)[C@@H](O)[C@@]1(O)C(=O)c1ccccc1C
InChIInChI=1S/C21H21ClO6/c1-11-7-3-5-9-13(11)15(23)16(24)19-21(27,18(26)20(22)28-19)17(25)14-10-6-4-8-12(14)2/h3-10,16,18-20,24,26-27H,1-2H3/t16?,18-,19-,20?,21+/m1/s1
InChIKeyZDBCJDSKTKBSGA-FIDDMVQESA-N
XLogP1.79
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
CID 68625484
(2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
CID 98099196
1-[(2R,4S,5R)-4-hydroxy-5-[1-hydroxy-2-(2-methylphenyl)-2-oxoethyl]-4-(2-methylbenzoyl)oxolan-2-yl]-5-methyl-1,3,5-triazinane-2,4-dione
CID 22808809
2-[(3aR,5R,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
CID 154725744
2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone
CID 90930270
iron;2-methylbenzoic acid
CID 174483135
2-(methylamino)-1-(2-methylphenyl)propan-1-one
CID 56603536
2-methyl-3-(2-methylphenyl)-3-oxopropanamide
CID 121217093
1-adamantyl-(2-methylphenyl)methanone
CID 62796226
2-cyano-3-(2-methylphenyl)-3-oxopropanoic acid
CID 175801821
[(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate
CID 87878378
2-methylbenzoyl chloride;dihydrochloride
CID 141083599

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone (CID 67633291) is 2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)C(O)[C@H]1OC(Cl)[C@@H](O)[C@@]1(O)C(=O)c1ccccc1C.
What is the InChIKey of 2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The InChIKey is ZDBCJDSKTKBSGA-FIDDMVQESA-N. The full InChI is InChI=1S/C21H21ClO6/c1-11-7-3-5-9-13(11)15(23)16(24)19-21(27,18(26)20(22)28-19)17(25)14-10-6-4-8-12(14)2/h3-10,16,18-20,24,26-27H,1-2H3/t16?,18-,19-,20?,21+/m1/s1.
What are the key properties of 2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone has a molecular weight of 404.85 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 67633291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).