methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate

C19H14O8 — CID 162933141

IUPACmethyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)C(=C1OC(=O)C(c2ccc(O)cc2)=C1O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H14O8/c1-26-18(24)15(10-4-7-12(21)13(22)8-10)17-16(23)14(19(25)27-17)9-2-5-11(20)6-3-9/h2-8,20-23H,1H3
InChIKeyMQGKKAARIPLGTI-UHFFFAOYSA-N
MW370.31 g/mol
LogP2.21
Rot. Bonds3

About methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate

methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate (PubChem CID 162933141) has the molecular formula C19H14O8 and a molecular weight of 370.31 g/mol. Its IUPAC name is methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate
PubChem CID162933141
Molecular FormulaC19H14O8
Molecular Weight370.31 g/mol
Exact Mass370.07
IUPAC Namemethyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)C(=C1OC(=O)C(c2ccc(O)cc2)=C1O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H14O8/c1-26-18(24)15(10-4-7-12(21)13(22)8-10)17-16(23)14(19(25)27-17)9-2-5-11(20)6-3-9/h2-8,20-23H,1H3
InChIKeyMQGKKAARIPLGTI-UHFFFAOYSA-N
XLogP2.21
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate (CID 162933141) is methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate is COC(=O)C(=C1OC(=O)C(c2ccc(O)cc2)=C1O)c1ccc(O)c(O)c1.
What is the InChIKey of methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate?
The InChIKey is MQGKKAARIPLGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O8/c1-26-18(24)15(10-4-7-12(21)13(22)8-10)17-16(23)14(19(25)27-17)9-2-5-11(20)6-3-9/h2-8,20-23H,1H3.
What are the key properties of methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate?
methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate has a molecular weight of 370.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydroxyphenyl)-2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 162933141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).