[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate

C18H16O8 — CID 162860029

IUPAC[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCOc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC(C)=O)C2=O
InChIInChI=1S/C18H16O8/c1-8(19)25-18-16(23)15-13(22)6-10(24-2)7-14(15)26-17(18)9-3-4-11(20)12(21)5-9/h3-7,17-18,20-22H,1-2H3/t17-,18+/m0/s1
InChIKeyWWYQJKVSCKMFCP-ZWKOTPCHSA-N
MW360.32 g/mol
LogP2.06
Rot. Bonds3

About [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate

[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate (PubChem CID 162860029) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
PubChem CID162860029
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
SMILESCOc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC(C)=O)C2=O
InChIInChI=1S/C18H16O8/c1-8(19)25-18-16(23)15-13(22)6-10(24-2)7-14(15)26-17(18)9-3-4-11(20)12(21)5-9/h3-7,17-18,20-22H,1-2H3/t17-,18+/m0/s1
InChIKeyWWYQJKVSCKMFCP-ZWKOTPCHSA-N
XLogP2.06
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162987253
[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 11259330
[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14861264
[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 91727421
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 3512642
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
3-ethoxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 169180209
[(2S,3R,4S,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 162998675
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887296
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 72551441
(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887300
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887299

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate (CID 162860029) is [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate is COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC(C)=O)C2=O.
What is the InChIKey of [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
The InChIKey is WWYQJKVSCKMFCP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H16O8/c1-8(19)25-18-16(23)15-13(22)6-10(24-2)7-14(15)26-17(18)9-3-4-11(20)12(21)5-9/h3-7,17-18,20-22H,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate?
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate has a molecular weight of 360.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 162860029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).