5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid

C15H20O7 — CID 175274460

IUPAC5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid
SMILESCOc1cc(CCC(CC(=O)CO)C(=O)O)cc(O)c1OC
InChIInChI=1S/C15H20O7/c1-21-13-6-9(5-12(18)14(13)22-2)3-4-10(15(19)20)7-11(17)8-16/h5-6,10,16,18H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyNPAITEPBJZXHHU-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.99
Rot. Bonds9

About 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid

5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid (PubChem CID 175274460) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid
PubChem CID175274460
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid
SMILESCOc1cc(CCC(CC(=O)CO)C(=O)O)cc(O)c1OC
InChIInChI=1S/C15H20O7/c1-21-13-6-9(5-12(18)14(13)22-2)3-4-10(15(19)20)7-11(17)8-16/h5-6,10,16,18H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyNPAITEPBJZXHHU-UHFFFAOYSA-N
XLogP0.99
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
2-(3-hydroxy-4,5-dimethoxyphenyl)ethylazanium
CID 86311037
5-(3-hydroxy-4,5-dimethoxyphenyl)-2-(4-methoxyphenyl)pentanamide
CID 67845348
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenol
CID 171933718
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
N-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]butanamide
CID 15341354
N-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)propanamide
CID 15341356
(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid
CID 11099473
2-phenyl-4-(3,4,5-trimethoxyphenyl)butanamide
CID 175712395
2-amino-N-[2-(3,5-dihydroxy-4-methoxyphenyl)ethyl]-3-hydroxypropanamide
CID 166986947

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid?
The IUPAC name of 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid (CID 175274460) is 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid.
What is the SMILES notation for 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid?
The canonical SMILES for 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid is COc1cc(CCC(CC(=O)CO)C(=O)O)cc(O)c1OC.
What is the InChIKey of 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid?
The InChIKey is NPAITEPBJZXHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c1-21-13-6-9(5-12(18)14(13)22-2)3-4-10(15(19)20)7-11(17)8-16/h5-6,10,16,18H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid?
5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid has a molecular weight of 312.32 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid is sourced from PubChem (CID 175274460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).