(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate

C15H11O7- — CID 25200369

IUPAC(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate
SMILESO=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O
InChIInChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15-/m0/s1
InChIKeyCXQWRCVTCMQVQX-GJZGRUSLSA-M
MW303.25 g/mol
LogP0.55
Rot. Bonds1

About (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate

(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate (PubChem CID 25200369) has the molecular formula C15H11O7- and a molecular weight of 303.25 g/mol. Its IUPAC name is (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate.

Molecular Properties

Compound Name(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate
PubChem CID25200369
Molecular FormulaC15H11O7-
Molecular Weight303.25 g/mol
Exact Mass303.05
IUPAC Name(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate
SMILESO=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O
InChIInChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15-/m0/s1
InChIKeyCXQWRCVTCMQVQX-GJZGRUSLSA-M
XLogP0.55
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate
CID 25244375
2-[3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 122204658
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-2,3-dihydrochromen-4-one
CID 54603556
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163071609
4-hydroxy-3-[2-hydroxy-5-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]benzoic acid
CID 162983898
2-carbamimidoyl-1,1-dimethylguanidine;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 176540251
(2S,3S)-2-[3-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-4,5-dihydroxyphenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162922180
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one
CID 163083456
6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 14161596
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 21155689
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate?
The IUPAC name of (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate (CID 25200369) is (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate.
What is the SMILES notation for (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate?
The canonical SMILES for (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate is O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O.
What is the InChIKey of (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate?
The InChIKey is CXQWRCVTCMQVQX-GJZGRUSLSA-M. The full InChI is InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15-/m0/s1.
What are the key properties of (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate?
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate has a molecular weight of 303.25 g/mol, XLogP of 0.55, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate is sourced from PubChem (CID 25200369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).