3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid

C16H20O7 — CID 18719535

IUPAC3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C16H20O7/c1-5-7-4-8(11(13(17)18)12(7)15(20)22-3)9(5)10-6(2)14(19)23-16(10)21/h5-12H,4H2,1-3H3,(H,17,18)
InChIKeyWCBIHVLXONRQIR-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.71
Rot. Bonds3

About 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid

3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18719535) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18719535
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C16H20O7/c1-5-7-4-8(11(13(17)18)12(7)15(20)22-3)9(5)10-6(2)14(19)23-16(10)21/h5-12H,4H2,1-3H3,(H,17,18)
InChIKeyWCBIHVLXONRQIR-UHFFFAOYSA-N
XLogP0.71
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-Norbornanedicarboxylic acid
CID 99835
Dimethyl bicyclo(2.2.1)heptane-2,3-dicarboxylate
CID 288659
2,3-Norbornanedicarboxylic acid, endo,endo-
CID 11889207
3-(Methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 284584
Bicyclo[2.2.1]heptane-1,2-dicarboxylic acid
CID 574400
rac-(1R,2R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 1241578
Methylbicyclo-[2,2,1]-heptane-5,6-dicarboxylic acid
CID 19806430
Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
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
1-[4-[5-(Hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
CID 58825975
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid
CID 59002507

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18719535) is 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C)C2C.
What is the InChIKey of 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WCBIHVLXONRQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-5-7-4-8(11(13(17)18)12(7)15(20)22-3)9(5)10-6(2)14(19)23-16(10)21/h5-12H,4H2,1-3H3,(H,17,18).
What are the key properties of 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18719535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).