(2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione

C21H24O5 — CID 154705250

IUPAC(2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione
SMILESCC[C@@](O)(C(=O)c1ccccc1C)[C@H](O)C(O)C(=O)c1ccccc1C
InChIInChI=1S/C21H24O5/c1-4-21(26,19(24)16-12-8-6-10-14(16)3)20(25)18(23)17(22)15-11-7-5-9-13(15)2/h5-12,18,20,23,25-26H,4H2,1-3H3/t18?,20-,21-/m1/s1
InChIKeyGAUKSPHJTDBYFO-VTVVEXCCSA-N
MW356.42 g/mol
LogP2.23
Rot. Bonds7

About (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione

(2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione (PubChem CID 154705250) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione.

Molecular Properties

Compound Name(2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione
PubChem CID154705250
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione
SMILESCC[C@@](O)(C(=O)c1ccccc1C)[C@H](O)C(O)C(=O)c1ccccc1C
InChIInChI=1S/C21H24O5/c1-4-21(26,19(24)16-12-8-6-10-14(16)3)20(25)18(23)17(22)15-11-7-5-9-13(15)2/h5-12,18,20,23,25-26H,4H2,1-3H3/t18?,20-,21-/m1/s1
InChIKeyGAUKSPHJTDBYFO-VTVVEXCCSA-N
XLogP2.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid
CID 157437013
2-ethyl-2-methoxy-1-(2-methylphenyl)butan-1-one
CID 116747572
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 175767043
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
CID 23513441
2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one
CID 102549894
bis(2-methylbenzoyl)phosphoryl-(2-methylphenyl)methanone
CID 18353869
2-(methylaminomethyl)-1-(2-methylphenyl)butan-1-one
CID 116923949
3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781
2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
CID 175032812
2-(methylamino)-1-(2-methylphenyl)propan-1-one
CID 56603536
2-methyl-3-(2-methylphenyl)-3-oxopropanamide
CID 121217093
3-hydroxy-1-(2-methylphenyl)-2-methylsulfonylpropan-1-one
CID 102549954

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione?
The IUPAC name of (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione (CID 154705250) is (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione.
What is the SMILES notation for (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione?
The canonical SMILES for (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione is CC[C@@](O)(C(=O)c1ccccc1C)[C@H](O)C(O)C(=O)c1ccccc1C.
What is the InChIKey of (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione?
The InChIKey is GAUKSPHJTDBYFO-VTVVEXCCSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-21(26,19(24)16-12-8-6-10-14(16)3)20(25)18(23)17(22)15-11-7-5-9-13(15)2/h5-12,18,20,23,25-26H,4H2,1-3H3/t18?,20-,21-/m1/s1.
What are the key properties of (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione?
(2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione has a molecular weight of 356.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione is sourced from PubChem (CID 154705250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).