methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate

C18H14O9 — CID 44592398

IUPACmethyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
SMILESCOC(=O)COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIInChI=1S/C18H14O9/c1-25-14(22)7-26-9-5-12(21)15-13(6-9)27-18(17(24)16(15)23)8-2-3-10(19)11(20)4-8/h2-6,19-21,24H,7H2,1H3
InChIKeyQKJFELGSRIDINW-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.83
Rot. Bonds4

About methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate

methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate (PubChem CID 44592398) has the molecular formula C18H14O9 and a molecular weight of 374.30 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
PubChem CID44592398
Molecular FormulaC18H14O9
Molecular Weight374.30 g/mol
Exact Mass374.06
IUPAC Namemethyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
SMILESCOC(=O)COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIInChI=1S/C18H14O9/c1-25-14(22)7-26-9-5-12(21)15-13(6-9)27-18(17(24)16(15)23)8-2-3-10(19)11(20)4-8/h2-6,19-21,24H,7H2,1H3
InChIKeyQKJFELGSRIDINW-UHFFFAOYSA-N
XLogP1.83
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 142714408
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 22524613
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 154497334
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162970538
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one
CID 162983395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate (CID 44592398) is methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate is COC(=O)COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1.
What is the InChIKey of methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate?
The InChIKey is QKJFELGSRIDINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O9/c1-25-14(22)7-26-9-5-12(21)15-13(6-9)27-18(17(24)16(15)23)8-2-3-10(19)11(20)4-8/h2-6,19-21,24H,7H2,1H3.
What are the key properties of methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate?
methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate has a molecular weight of 374.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 44592398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).