5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid

C15H14O7 — CID 171865067

IUPAC5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid
SMILESCOC(=O)C(O)C(O)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H14O7/c1-21-15(20)13(17)12(16)9-4-2-8(3-5-9)10-6-7-11(22-10)14(18)19/h2-7,12-13,16-17H,1H3,(H,18,19)
InChIKeyQXHDMHXSDKVDAU-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.21
Rot. Bonds5

About 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid

5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid (PubChem CID 171865067) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid
PubChem CID171865067
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid
SMILESCOC(=O)C(O)C(O)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H14O7/c1-21-15(20)13(17)12(16)9-4-2-8(3-5-9)10-6-7-11(22-10)14(18)19/h2-7,12-13,16-17H,1H3,(H,18,19)
InChIKeyQXHDMHXSDKVDAU-UHFFFAOYSA-N
XLogP1.21
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid
CID 170818849
5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid
CID 171871244
5-(4-butan-2-ylphenyl)furan-2-carboxylic acid
CID 63423966
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl 5-(4-propan-2-ylphenyl)furan-2-carboxylate
CID 20750206
5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688533
cyclopenta[b]pyran-2-carboxylic acid
CID 141029031
5-[4-[(4-acetamidophenyl)carbamoylamino]phenyl]furan-2-carboxylic acid
CID 68831033
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
5-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]furan-2-carboxylic acid
CID 118346708
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid (CID 171865067) is 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid is COC(=O)C(O)C(O)c1ccc(-c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid?
The InChIKey is QXHDMHXSDKVDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7/c1-21-15(20)13(17)12(16)9-4-2-8(3-5-9)10-6-7-11(22-10)14(18)19/h2-7,12-13,16-17H,1H3,(H,18,19).
What are the key properties of 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid?
5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 171865067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).