2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid

C27H30O12 — CID 158694505

IUPAC2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(O)C(=O)O)cc1.COc1cccc(C(O)C(=O)O)c1.O=C(O)C(O)Cc1ccc(O)cc1
InChIInChI=1S/3C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;1-13-7-4-2-3-6(5-7)8(10)9(11)12;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h2*2-5,8,10H,1H3,(H,11,12);1-4,8,10-11H,5H2,(H,12,13)
InChIKeyIGTPVRVVGXEIQI-UHFFFAOYSA-N
MW546.53 g/mol
LogP2.01
Rot. Bonds9

About 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid

2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid (PubChem CID 158694505) has the molecular formula C27H30O12 and a molecular weight of 546.53 g/mol. Its IUPAC name is 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid
PubChem CID158694505
Molecular FormulaC27H30O12
Molecular Weight546.53 g/mol
Exact Mass546.17
IUPAC Name2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(O)C(=O)O)cc1.COc1cccc(C(O)C(=O)O)c1.O=C(O)C(O)Cc1ccc(O)cc1
InChIInChI=1S/3C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;1-13-7-4-2-3-6(5-7)8(10)9(11)12;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h2*2-5,8,10H,1H3,(H,11,12);1-4,8,10-11H,5H2,(H,12,13)
InChIKeyIGTPVRVVGXEIQI-UHFFFAOYSA-N
XLogP2.01
TPSA211.28 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 52.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 82095274
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
1-(3-ethoxyphenyl)-2-(4-methoxyphenyl)ethanol
CID 79018522
(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid
CID 86316243
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
4-(4-hydroxyphenyl)-4-(3-methoxyphenyl)butanal
CID 88838673

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid?
The IUPAC name of 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid (CID 158694505) is 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid is COc1ccc(C(O)C(=O)O)cc1.COc1cccc(C(O)C(=O)O)c1.O=C(O)C(O)Cc1ccc(O)cc1.
What is the InChIKey of 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid?
The InChIKey is IGTPVRVVGXEIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;1-13-7-4-2-3-6(5-7)8(10)9(11)12;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h2*2-5,8,10H,1H3,(H,11,12);1-4,8,10-11H,5H2,(H,12,13).
What are the key properties of 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid?
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid has a molecular weight of 546.53 g/mol, XLogP of 2.01, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid;2-hydroxy-2-(3-methoxyphenyl)acetic acid;2-hydroxy-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 158694505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).