methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate

C9H10O3 — CID 130905595

IUPACmethyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C3C[C@H]1C(=O)[C@H]32
InChIInChI=1S/C9H10O3/c1-12-9(11)7-4-2-3-5(7)6(3)8(4)10/h3-7H,2H2,1H3/t3?,4-,5-,6-,7+/m1/s1
InChIKeyJSISJOWGBCKCEN-JWMKEVCDSA-N
MW166.18 g/mol
LogP0.24
Rot. Bonds1

About methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate

methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate (PubChem CID 130905595) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
PubChem CID130905595
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namemethyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C3C[C@H]1C(=O)[C@H]32
InChIInChI=1S/C9H10O3/c1-12-9(11)7-4-2-3-5(7)6(3)8(4)10/h3-7H,2H2,1H3/t3?,4-,5-,6-,7+/m1/s1
InChIKeyJSISJOWGBCKCEN-JWMKEVCDSA-N
XLogP0.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate with MolForge

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Related Compounds

(2S,3S,4S)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 11073601
methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate
CID 87957409
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl (1R,2R,4R,8R,9S,10S,11R,12S,13R,17R)-7,14-dioxopentacyclo[10.6.0.02,9.04,8.013,17]octadecane-10,11-dicarboxylate
CID 124793417
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate
CID 129412840
[(1R,2R,3R,4R,6R)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]methyl acetate
CID 125032825
methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
methyl (1R,2S,5S,6S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.1]heptane-6-carboxylate
CID 130891164

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate?
The IUPAC name of methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate (CID 130905595) is methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2C3C[C@H]1C(=O)[C@H]32.
What is the InChIKey of methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate?
The InChIKey is JSISJOWGBCKCEN-JWMKEVCDSA-N. The full InChI is InChI=1S/C9H10O3/c1-12-9(11)7-4-2-3-5(7)6(3)8(4)10/h3-7H,2H2,1H3/t3?,4-,5-,6-,7+/m1/s1.
What are the key properties of methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate?
methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate is sourced from PubChem (CID 130905595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).