1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one

C26H32O6 — CID 131837189

IUPAC1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one
SMILESCOc1cc(CC(O)C(=O)c2cc(CC=C(C)C)c(O)cc2O)cc(CC=C(C)C)c1O
InChIInChI=1S/C26H32O6/c1-15(2)6-8-18-13-20(22(28)14-21(18)27)26(31)23(29)11-17-10-19(9-7-16(3)4)25(30)24(12-17)32-5/h6-7,10,12-14,23,27-30H,8-9,11H2,1-5H3
InChIKeyNFPXWNKRWGQIQV-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.62
Rot. Bonds9

About 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one

1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one (PubChem CID 131837189) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one
PubChem CID131837189
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one
SMILESCOc1cc(CC(O)C(=O)c2cc(CC=C(C)C)c(O)cc2O)cc(CC=C(C)C)c1O
InChIInChI=1S/C26H32O6/c1-15(2)6-8-18-13-20(22(28)14-21(18)27)26(31)23(29)11-17-10-19(9-7-16(3)4)25(30)24(12-17)32-5/h6-7,10,12-14,23,27-30H,8-9,11H2,1-5H3
InChIKeyNFPXWNKRWGQIQV-UHFFFAOYSA-N
XLogP4.62
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one
CID 25243325
2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 131837132
4-methoxy-3-(3-methylbut-2-enyl)phenol
CID 101027686
1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]butan-1-one;osmium(1+)
CID 147263623
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5,10-dimethylundec-9-en-3-one
CID 143334764
(E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 101433518
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738409
1-(5-ethyl-2-hydroxy-3-methoxyphenyl)propan-2-one
CID 84676009
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
3-ethoxy-4-(4-hydroxy-3,5-dimethoxyphenyl)butan-2-one
CID 140767261
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid
CID 70475803
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 75115395

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one?
The IUPAC name of 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one (CID 131837189) is 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one is COc1cc(CC(O)C(=O)c2cc(CC=C(C)C)c(O)cc2O)cc(CC=C(C)C)c1O.
What is the InChIKey of 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one?
The InChIKey is NFPXWNKRWGQIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-15(2)6-8-18-13-20(22(28)14-21(18)27)26(31)23(29)11-17-10-19(9-7-16(3)4)25(30)24(12-17)32-5/h6-7,10,12-14,23,27-30H,8-9,11H2,1-5H3.
What are the key properties of 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one?
1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one has a molecular weight of 440.54 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one is sourced from PubChem (CID 131837189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).