(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one

C17H16O6 — CID 141392806

IUPAC(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(C)c3O2)ccc1O
InChIInChI=1S/C17H16O6/c1-8-11(19)6-12(20)16-13(21)7-14(23-17(8)16)9-3-4-10(18)15(5-9)22-2/h3-6,14,18-20H,7H2,1-2H3/t14-/m0/s1
InChIKeyLPWLJXIJDRIJRX-AWEZNQCLSA-N
MW316.31 g/mol
LogP2.83
Rot. Bonds2

About (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one

(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one (PubChem CID 141392806) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
PubChem CID141392806
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
SMILESCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(C)c3O2)ccc1O
InChIInChI=1S/C17H16O6/c1-8-11(19)6-12(20)16-13(21)7-14(23-17(8)16)9-3-4-10(18)15(5-9)22-2/h3-6,14,18-20H,7H2,1-2H3/t14-/m0/s1
InChIKeyLPWLJXIJDRIJRX-AWEZNQCLSA-N
XLogP2.83
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773
potassium;(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;hydride
CID 173056573
(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 147432938
[4-(7-acetyloxy-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] acetate
CID 162863077
(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
CID 42507001
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 163064511
5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 42608015
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
2-methoxy-4-(7-methoxy-2,3-dihydro-1-benzofuran-2-yl)phenol
CID 86220883
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14259000
(2R)-10-butyl-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
CID 42506793
(2S)-8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25212229

Frequently Asked Questions

What is the IUPAC name of (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one (CID 141392806) is (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one is COc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(C)c3O2)ccc1O.
What is the InChIKey of (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one?
The InChIKey is LPWLJXIJDRIJRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16O6/c1-8-11(19)6-12(20)16-13(21)7-14(23-17(8)16)9-3-4-10(18)15(5-9)22-2/h3-6,14,18-20H,7H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one?
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one has a molecular weight of 316.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 141392806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).