methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate

C15H14O7 — CID 14378521

IUPACmethyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CC1=C(O)c2cccc(O)c2C(=O)C1=O
InChIInChI=1S/C15H14O7/c1-22-11(18)6-7(16)5-9-13(19)8-3-2-4-10(17)12(8)15(21)14(9)20/h2-4,7,16-17,19H,5-6H2,1H3
InChIKeyJRPFXRHZPSMWBG-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.74
Rot. Bonds4

About methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate

methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate (PubChem CID 14378521) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate
PubChem CID14378521
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Namemethyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CC1=C(O)c2cccc(O)c2C(=O)C1=O
InChIInChI=1S/C15H14O7/c1-22-11(18)6-7(16)5-9-13(19)8-3-2-4-10(17)12(8)15(21)14(9)20/h2-4,7,16-17,19H,5-6H2,1H3
InChIKeyJRPFXRHZPSMWBG-UHFFFAOYSA-N
XLogP0.74
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate?
The IUPAC name of methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate (CID 14378521) is methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate?
The canonical SMILES for methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate is COC(=O)CC(O)CC1=C(O)c2cccc(O)c2C(=O)C1=O.
What is the InChIKey of methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate?
The InChIKey is JRPFXRHZPSMWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7/c1-22-11(18)6-7(16)5-9-13(19)8-3-2-4-10(17)12(8)15(21)14(9)20/h2-4,7,16-17,19H,5-6H2,1H3.
What are the key properties of methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate?
methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate has a molecular weight of 306.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate is sourced from PubChem (CID 14378521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).