3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one

C18H18O7 — CID 162974811

IUPAC3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one
SMILESCOc1cc(O)c2c(c1)OCC(O)(Cc1ccc(O)c(OC)c1)C2=O
InChIInChI=1S/C18H18O7/c1-23-11-6-13(20)16-15(7-11)25-9-18(22,17(16)21)8-10-3-4-12(19)14(5-10)24-2/h3-7,19-20,22H,8-9H2,1-2H3
InChIKeyQZSMRSFRLVJTLG-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.66
Rot. Bonds4

About 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one

3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one (PubChem CID 162974811) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one.

Molecular Properties

Compound Name3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one
PubChem CID162974811
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one
SMILESCOc1cc(O)c2c(c1)OCC(O)(Cc1ccc(O)c(OC)c1)C2=O
InChIInChI=1S/C18H18O7/c1-23-11-6-13(20)16-15(7-11)25-9-18(22,17(16)21)8-10-3-4-12(19)14(5-10)24-2/h3-7,19-20,22H,8-9H2,1-2H3
InChIKeyQZSMRSFRLVJTLG-UHFFFAOYSA-N
XLogP1.66
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-hydroxy-5,6,7-trimethoxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
CID 71712960
(3R)-3,5-dihydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-8-methyl-2H-chromen-4-one
CID 91542886
(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one
CID 102319604
(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
CID 163068081
2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one
CID 102137967
(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-4-one
CID 162969951
3-[(4-hydroxy-3-methoxyphenyl)methyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 142744862
3,3,5-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,7-dimethoxychromen-4-one
CID 154812475
(3S,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
CID 162989813
(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
CID 14522837
(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 14159539
3-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2H-chromen-4-one
CID 151487704

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one?
The IUPAC name of 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one (CID 162974811) is 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one.
What is the SMILES notation for 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one?
The canonical SMILES for 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one is COc1cc(O)c2c(c1)OCC(O)(Cc1ccc(O)c(OC)c1)C2=O.
What is the InChIKey of 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one?
The InChIKey is QZSMRSFRLVJTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-23-11-6-13(20)16-15(7-11)25-9-18(22,17(16)21)8-10-3-4-12(19)14(5-10)24-2/h3-7,19-20,22H,8-9H2,1-2H3.
What are the key properties of 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one?
3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one has a molecular weight of 346.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one is sourced from PubChem (CID 162974811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).