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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Related Compounds

4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione
CID 14378524
methyl (3S)-4-[(1S,2R)-1,5-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-3-hydroxybutanoate
CID 163129146
methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
CID 14786570
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
CID 171896338
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564538
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl N-(5-hydroxy-9,10-dioxoanthracen-1-yl)sulfanylcarbamate
CID 177204557

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).