methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate

C19H14O8 — CID 23786310

IUPACmethyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(O)cc(CO)cc2O)C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C19H14O8/c1-27-19(26)16-15(14-11(22)5-8(7-20)6-12(14)23)17(24)9-3-2-4-10(21)13(9)18(16)25/h2-6,20-23H,7H2,1H3
InChIKeyMVPNHTDGQXZWSQ-UHFFFAOYSA-N
MW370.31 g/mol
LogP1.30
Rot. Bonds3

About methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate

methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate (PubChem CID 23786310) has the molecular formula C19H14O8 and a molecular weight of 370.31 g/mol. Its IUPAC name is methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate
PubChem CID23786310
Molecular FormulaC19H14O8
Molecular Weight370.31 g/mol
Exact Mass370.07
IUPAC Namemethyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(c2c(O)cc(CO)cc2O)C(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C19H14O8/c1-27-19(26)16-15(14-11(22)5-8(7-20)6-12(14)23)17(24)9-3-2-4-10(21)13(9)18(16)25/h2-6,20-23H,7H2,1H3
InChIKeyMVPNHTDGQXZWSQ-UHFFFAOYSA-N
XLogP1.30
TPSA141.36 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 ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate?
The IUPAC name of methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate (CID 23786310) is methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate is COC(=O)C1=C(c2c(O)cc(CO)cc2O)C(=O)c2cccc(O)c2C1=O.
What is the InChIKey of methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate?
The InChIKey is MVPNHTDGQXZWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O8/c1-27-19(26)16-15(14-11(22)5-8(7-20)6-12(14)23)17(24)9-3-2-4-10(21)13(9)18(16)25/h2-6,20-23H,7H2,1H3.
What are the key properties of methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate?
methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate has a molecular weight of 370.31 g/mol, XLogP of 1.30, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate is sourced from PubChem (CID 23786310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).