3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one

C18H18O9 — CID 154812475

IUPAC3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one
SMILESCOc1cc(O)c2c(c1)OC(OC)(c1ccc(O)c(OC)c1)C(O)(O)C2=O
InChIInChI=1S/C18H18O9/c1-24-10-7-12(20)15-14(8-10)27-18(26-3,17(22,23)16(15)21)9-4-5-11(19)13(6-9)25-2/h4-8,19-20,22-23H,1-3H3
InChIKeyVVAQRJDTSNXXPY-UHFFFAOYSA-N
MW378.33 g/mol
LogP0.87
Rot. Bonds4

About 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one

3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one (PubChem CID 154812475) has the molecular formula C18H18O9 and a molecular weight of 378.33 g/mol. Its IUPAC name is 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one
PubChem CID154812475
Molecular FormulaC18H18O9
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one
SMILESCOc1cc(O)c2c(c1)OC(OC)(c1ccc(O)c(OC)c1)C(O)(O)C2=O
InChIInChI=1S/C18H18O9/c1-24-10-7-12(20)15-14(8-10)27-18(26-3,17(22,23)16(15)21)9-4-5-11(19)13(6-9)25-2/h4-8,19-20,22-23H,1-3H3
InChIKeyVVAQRJDTSNXXPY-UHFFFAOYSA-N
XLogP0.87
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one
CID 102137967
3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one
CID 162974811
(3S,3aR,9aR)-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-3-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydrofuro[3,2-b]chromen-9-one
CID 10907755
3,3,5,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-4-one
CID 146681561
2,4,6-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzofuran-3-one
CID 102497252
3-[(4-hydroxy-3-methoxyphenyl)methyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 142744862
(4bR,9bR)-9b-hydroxy-4b,9-dimethoxyindeno[1,2-b][1]benzofuran-10-one
CID 11426497
(2S)-2-[(2,4-dihydroxyphenyl)methyl]-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one
CID 162894769
5,7-dimethoxy-2-(3-methoxyphenyl)-2-phenyl-3H-chromen-4-one
CID 172559489
2-benzyl-2-hydroxy-5,7-dimethoxy-3H-chromen-4-one
CID 10914018
2-(2,3-dimethoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 85087212
(3aS,8bR)-2,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenylcyclopenta[b][1]benzofuran-1-one
CID 101477361

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one?
The IUPAC name of 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one (CID 154812475) is 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one.
What is the SMILES notation for 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one?
The canonical SMILES for 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one is COc1cc(O)c2c(c1)OC(OC)(c1ccc(O)c(OC)c1)C(O)(O)C2=O.
What is the InChIKey of 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one?
The InChIKey is VVAQRJDTSNXXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O9/c1-24-10-7-12(20)15-14(8-10)27-18(26-3,17(22,23)16(15)21)9-4-5-11(19)13(6-9)25-2/h4-8,19-20,22-23H,1-3H3.
What are the key properties of 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one?
3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one has a molecular weight of 378.33 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one is sourced from PubChem (CID 154812475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).