2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C23H34O7 — CID 18719534

IUPAC2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(CC(CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H34O7/c1-11(19(24)25)8-15(20(26)30-23(3,4)5)10-16-18(22(28)29-21(16)27)17-12(2)13-6-7-14(17)9-13/h11-18H,6-10H2,1-5H3,(H,24,25)
InChIKeyHNPXDSIOUYLQNZ-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.44
Rot. Bonds7

About 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 18719534) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID18719534
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(CC(CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H34O7/c1-11(19(24)25)8-15(20(26)30-23(3,4)5)10-16-18(22(28)29-21(16)27)17-12(2)13-6-7-14(17)9-13/h11-18H,6-10H2,1-5H3,(H,24,25)
InChIKeyHNPXDSIOUYLQNZ-UHFFFAOYSA-N
XLogP3.44
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

3-Methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 23542951
Methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 59893056
Methane;1,1,1-trifluoropropan-2-yl 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 161645521
3-Methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 161039711
Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid, 5-oxo-, 2-(1,1-dimethylethyl) ester, (2-exo,3-endo)-
CID 546645
3-(2-Methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 14477114
(1S,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18634651
(1R,4S)-3-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18646586
2-Methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 18716723
3-Methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18719535
3-[(2-Methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20525079
2-Methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]hex-5-enoic acid
CID 20596282

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 18719534) is 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(CC(CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is HNPXDSIOUYLQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O7/c1-11(19(24)25)8-15(20(26)30-23(3,4)5)10-16-18(22(28)29-21(16)27)17-12(2)13-6-7-14(17)9-13/h11-18H,6-10H2,1-5H3,(H,24,25).
What are the key properties of 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 422.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 18719534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).