methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate

C17H14O7 — CID 171896625

IUPACmethyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C17H14O7/c1-23-13(19)7-12(18)15(20)9-5-6-11-14-8(9)3-2-4-10(14)16(21)24-17(11)22/h2-6,12,15,18,20H,7H2,1H3
InChIKeySQSOGDQZGVTLTK-UHFFFAOYSA-N
MW330.29 g/mol
LogP1.11
Rot. Bonds4

About methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate

methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate (PubChem CID 171896625) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate
PubChem CID171896625
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Namemethyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C17H14O7/c1-23-13(19)7-12(18)15(20)9-5-6-11-14-8(9)3-2-4-10(14)16(21)24-17(11)22/h2-6,12,15,18,20H,7H2,1H3
InChIKeySQSOGDQZGVTLTK-UHFFFAOYSA-N
XLogP1.11
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate with MolForge

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Related Compounds

methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
CID 171896338
3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,3-dihydroxypropanamide
CID 171869198
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoate
CID 170501885
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate (CID 171896625) is methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate?
The InChIKey is SQSOGDQZGVTLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-23-13(19)7-12(18)15(20)9-5-6-11-14-8(9)3-2-4-10(14)16(21)24-17(11)22/h2-6,12,15,18,20H,7H2,1H3.
What are the key properties of methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate?
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate has a molecular weight of 330.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).