(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one

C17H16O6 — CID 162934558

IUPAC(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(C)c(O)cc2c1C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2
InChIInChI=1S/C17H16O6/c1-8-11(19)7-12-13(16(8)22-2)14(20)15(21)17(23-12)9-3-5-10(18)6-4-9/h3-7,15,17-19,21H,1-2H3/t15-,17-/m0/s1
InChIKeyACBMIOXLRKBKCN-RDJZCZTQSA-N
MW316.31 g/mol
LogP2.09
Rot. Bonds2

About (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one

(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one (PubChem CID 162934558) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one
PubChem CID162934558
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(C)c(O)cc2c1C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2
InChIInChI=1S/C17H16O6/c1-8-11(19)7-12-13(16(8)22-2)14(20)15(21)17(23-12)9-3-5-10(18)6-4-9/h3-7,15,17-19,21H,1-2H3/t15-,17-/m0/s1
InChIKeyACBMIOXLRKBKCN-RDJZCZTQSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
CID 44575071
3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 162866969
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one
CID 163103401
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 154496184
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10403456
3,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 141131707
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
3,7-dihydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 597405
3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 14707089
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-6-[(1R)-1-(4-hydroxyphenyl)ethyl]-7-methoxy-2,3-dihydrochromen-4-one
CID 162946913
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14540008

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one (CID 162934558) is (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one is COc1c(C)c(O)cc2c1C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2.
What is the InChIKey of (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one?
The InChIKey is ACBMIOXLRKBKCN-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H16O6/c1-8-11(19)7-12-13(16(8)22-2)14(20)15(21)17(23-12)9-3-5-10(18)6-4-9/h3-7,15,17-19,21H,1-2H3/t15-,17-/m0/s1.
What are the key properties of (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one?
(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one has a molecular weight of 316.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162934558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).