1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone

C27H30O10 — CID 71503461

IUPAC1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)ccc1O.COc1cc(O)c(C(C)=O)cc1O.COc1ccc(C(C)=O)c(O)c1
InChIInChI=1S/C9H10O4.2C9H10O3/c1-5(10)6-3-8(12)9(13-2)4-7(6)11;1-6(10)8-4-3-7(12-2)5-9(8)11;1-6(10)7-3-4-8(11)9(5-7)12-2/h3-4,11-12H,1-2H3;2*3-5,11H,1-2H3
InChIKeyVOAVVYQTCMWIGR-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.52
Rot. Bonds6

About 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone

1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone (PubChem CID 71503461) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone
PubChem CID71503461
Molecular FormulaC27H30O10
Molecular Weight514.53 g/mol
Exact Mass514.18
IUPAC Name1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)ccc1O.COc1cc(O)c(C(C)=O)cc1O.COc1ccc(C(C)=O)c(O)c1
InChIInChI=1S/C9H10O4.2C9H10O3/c1-5(10)6-3-8(12)9(13-2)4-7(6)11;1-6(10)8-4-3-7(12-2)5-9(8)11;1-6(10)7-3-4-8(11)9(5-7)12-2/h3-4,11-12H,1-2H3;2*3-5,11H,1-2H3
InChIKeyVOAVVYQTCMWIGR-UHFFFAOYSA-N
XLogP4.52
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
2,2,2-trideuterio-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 170987993
(5-acetyl-2-methoxyphenyl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429918
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
1-[2-(2-hydroxy-4-methoxybenzoyl)phenyl]ethanone
CID 96559735
methyl 2-[(5-acetyl-2-methoxyphenyl)methoxy]-4-methoxybenzoate
CID 7705078
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
(5-chloro-2-hydroxy-4-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 518799
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone?
The IUPAC name of 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone (CID 71503461) is 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone?
The canonical SMILES for 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone is COc1cc(C(C)=O)ccc1O.COc1cc(O)c(C(C)=O)cc1O.COc1ccc(C(C)=O)c(O)c1.
What is the InChIKey of 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone?
The InChIKey is VOAVVYQTCMWIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.2C9H10O3/c1-5(10)6-3-8(12)9(13-2)4-7(6)11;1-6(10)8-4-3-7(12-2)5-9(8)11;1-6(10)7-3-4-8(11)9(5-7)12-2/h3-4,11-12H,1-2H3;2*3-5,11H,1-2H3.
What are the key properties of 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone?
1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone has a molecular weight of 514.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-4-methoxyphenyl)ethanone;1-(2-hydroxy-4-methoxyphenyl)ethanone;1-(4-hydroxy-3-methoxyphenyl)ethanone is sourced from PubChem (CID 71503461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).