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

C22H24O7 — CID 90930270

IUPAC2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone
SMILESCc1ccccc1C(=O)[C@@]1(O)[C@@H](C(=O)C(O)c2ccccc2C)OC(O)[C@]1(C)O
InChIInChI=1S/C22H24O7/c1-12-8-4-6-10-14(12)16(23)17(24)19-22(28,21(3,27)20(26)29-19)18(25)15-11-7-5-9-13(15)2/h4-11,16,19-20,23,26-28H,1-3H3/t16?,19-,20?,21+,22-/m1/s1
InChIKeyYRAHKPVFXZOOAB-PKJXAAQNSA-N
MW400.43 g/mol
LogP0.99
Rot. Bonds5

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

2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone (PubChem CID 90930270) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone
PubChem CID90930270
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone
SMILESCc1ccccc1C(=O)[C@@]1(O)[C@@H](C(=O)C(O)c2ccccc2C)OC(O)[C@]1(C)O
InChIInChI=1S/C22H24O7/c1-12-8-4-6-10-14(12)16(23)17(24)19-22(28,21(3,27)20(26)29-19)18(25)15-11-7-5-9-13(15)2/h4-11,16,19-20,23,26-28H,1-3H3/t16?,19-,20?,21+,22-/m1/s1
InChIKeyYRAHKPVFXZOOAB-PKJXAAQNSA-N
XLogP0.99
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R,3S,4S)-5-chloro-3,4-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
CID 67633291
1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one
CID 59036554
acetic acid;(2-methylphenyl)methanediol
CID 71361235
2-[(2R,3S,4R)-5-chloro-3,4,5-trihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
CID 68625484
2-hydroxy-2-(2-methoxyphenyl)-1-(2-methylphenyl)ethanone
CID 159768734
2-hydroxy-4-(2-methylphenyl)pentan-3-one
CID 66769752
iron;2-methylbenzoic acid
CID 174483135
(2S)-2-[(2R,3S,5S)-5-chloro-3,5-dihydroxy-3-(2-methylbenzoyl)oxolan-2-yl]-2-hydroxy-1-(2-methylphenyl)ethanone
CID 98099196
2-methyl-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 28578946
1-adamantyl-(2-methylphenyl)methanone
CID 62796226
[(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate
CID 87878378
2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid
CID 86215100

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone?
The IUPAC name of 2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone (CID 90930270) is 2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone.
What is the SMILES notation for 2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone?
The canonical SMILES for 2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone is Cc1ccccc1C(=O)[C@@]1(O)[C@@H](C(=O)C(O)c2ccccc2C)OC(O)[C@]1(C)O.
What is the InChIKey of 2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone?
The InChIKey is YRAHKPVFXZOOAB-PKJXAAQNSA-N. The full InChI is InChI=1S/C22H24O7/c1-12-8-4-6-10-14(12)16(23)17(24)19-22(28,21(3,27)20(26)29-19)18(25)15-11-7-5-9-13(15)2/h4-11,16,19-20,23,26-28H,1-3H3/t16?,19-,20?,21+,22-/m1/s1.
What are the key properties of 2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone?
2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone has a molecular weight of 400.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methylphenyl)-1-[(2S,3R,4R)-3,4,5-trihydroxy-4-methyl-3-(2-methylbenzoyl)oxolan-2-yl]ethanone is sourced from PubChem (CID 90930270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).