(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one

C16H14O7 — CID 163103401

IUPAC(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O
InChIInChI=1S/C16H14O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,13-14,17-19,21H,1H3/t13-,14+/m1/s1
InChIKeyASINZAJXDYEFSF-KGLIPLIRSA-N
MW318.28 g/mol
LogP1.49
Rot. Bonds2

About (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one

(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one (PubChem CID 163103401) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one
PubChem CID163103401
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O
InChIInChI=1S/C16H14O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,13-14,17-19,21H,1H3/t13-,14+/m1/s1
InChIKeyASINZAJXDYEFSF-KGLIPLIRSA-N
XLogP1.49
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 162866969
5,7-dihydroxy-3,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 24868417
(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 162934558
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
CID 44575071
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
(2R,3R)-8-[(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 142844762
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
(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
8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162917893
(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 132512594
(2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162936201

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one (CID 163103401) is (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one is COc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O.
What is the InChIKey of (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is ASINZAJXDYEFSF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H14O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,13-14,17-19,21H,1H3/t13-,14+/m1/s1.
What are the key properties of (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one?
(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 318.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163103401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).