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

C21H21ClO6 — CID 98099196

IUPAC(2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)[C@@H](O)[C@H]1O[C@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C
InChIInChI=1S/C21H21ClO6/c1-12-7-3-5-9-14(12)16(23)17(24)19-20(26,11-21(22,27)28-19)18(25)15-10-6-4-8-13(15)2/h3-10,17,19,24,26-27H,11H2,1-2H3/t17-,19-,20-,21+/m1/s1
InChIKeyLUEQEPLOOLZFFL-WLRLJWMZSA-N
MW404.85 g/mol
LogP2.13
Rot. Bonds5

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

(2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone (PubChem CID 98099196) has the molecular formula C21H21ClO6 and a molecular weight of 404.85 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
PubChem CID98099196
Molecular FormulaC21H21ClO6
Molecular Weight404.85 g/mol
Exact Mass404.10
IUPAC Name(2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)[C@@H](O)[C@H]1O[C@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C
InChIInChI=1S/C21H21ClO6/c1-12-7-3-5-9-14(12)16(23)17(24)19-20(26,11-21(22,27)28-19)18(25)15-10-6-4-8-13(15)2/h3-10,17,19,24,26-27H,11H2,1-2H3/t17-,19-,20-,21+/m1/s1
InChIKeyLUEQEPLOOLZFFL-WLRLJWMZSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The IUPAC name of (2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone (CID 98099196) is (2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone.
What is the SMILES notation for (2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The canonical SMILES for (2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)[C@@H](O)[C@H]1O[C@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C.
What is the InChIKey of (2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
The InChIKey is LUEQEPLOOLZFFL-WLRLJWMZSA-N. The full InChI is InChI=1S/C21H21ClO6/c1-12-7-3-5-9-14(12)16(23)17(24)19-20(26,11-21(22,27)28-19)18(25)15-10-6-4-8-13(15)2/h3-10,17,19,24,26-27H,11H2,1-2H3/t17-,19-,20-,21+/m1/s1.
What are the key properties of (2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone?
(2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone has a molecular weight of 404.85 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 98099196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).