3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C14H18O8 — CID 20810647

IUPAC3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1C2CC(C1C(=O)O)C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C14H18O8/c1-20-12(17)8-6-4-5(7(8)11(15)16)9(13(18)21-2)10(6)14(19)22-3/h5-10H,4H2,1-3H3,(H,15,16)
InChIKeyCBVBDZCKFFSTPK-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.30
Rot. Bonds4

About 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid

3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20810647) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID20810647
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1C2CC(C1C(=O)O)C(C(=O)OC)C2C(=O)OC
InChIInChI=1S/C14H18O8/c1-20-12(17)8-6-4-5(7(8)11(15)16)9(13(18)21-2)10(6)14(19)22-3/h5-10H,4H2,1-3H3,(H,15,16)
InChIKeyCBVBDZCKFFSTPK-UHFFFAOYSA-N
XLogP-0.30
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
3-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 23208873
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
3,5-diethyl-2-methoxycarbonylcyclopentane-1-carboxylic acid
CID 21351497
(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 59710771

Frequently Asked Questions

What is the IUPAC name of 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 20810647) is 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)C1C2CC(C1C(=O)O)C(C(=O)OC)C2C(=O)OC.
What is the InChIKey of 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CBVBDZCKFFSTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-20-12(17)8-6-4-5(7(8)11(15)16)9(13(18)21-2)10(6)14(19)22-3/h5-10H,4H2,1-3H3,(H,15,16).
What are the key properties of 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20810647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).