(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one

C18H18O6 — CID 102319604

IUPAC(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one
SMILESCOc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1OC
InChIInChI=1S/C18H18O6/c1-22-14-6-3-11(7-16(14)23-2)9-18(21)10-24-15-8-12(19)4-5-13(15)17(18)20/h3-8,19,21H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyHNAXLFVAWWUNKB-GOSISDBHSA-N
MW330.34 g/mol
LogP1.96
Rot. Bonds4

About (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one

(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one (PubChem CID 102319604) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one.

Molecular Properties

Compound Name(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one
PubChem CID102319604
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one
SMILESCOc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1OC
InChIInChI=1S/C18H18O6/c1-22-14-6-3-11(7-16(14)23-2)9-18(21)10-24-15-8-12(19)4-5-13(15)17(18)20/h3-8,19,21H,9-10H2,1-2H3/t18-/m1/s1
InChIKeyHNAXLFVAWWUNKB-GOSISDBHSA-N
XLogP1.96
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one
CID 162974811
(2R)-2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-benzofuran-3-one
CID 163076721
(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)-3-hydroxy-5,6,7-trimethoxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
CID 71712960
10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol
CID 5319768
3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 78413096
(3S,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
CID 166642661
7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 24796965
(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one
CID 100956084
(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one?
The IUPAC name of (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one (CID 102319604) is (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one.
What is the SMILES notation for (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one?
The canonical SMILES for (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one is COc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1OC.
What is the InChIKey of (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one?
The InChIKey is HNAXLFVAWWUNKB-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18O6/c1-22-14-6-3-11(7-16(14)23-2)9-18(21)10-24-15-8-12(19)4-5-13(15)17(18)20/h3-8,19,21H,9-10H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one?
(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one has a molecular weight of 330.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one is sourced from PubChem (CID 102319604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).