dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate

C11H12O4 — CID 10727053

IUPACdimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
SMILESCOC(=O)C12C3[C@H]1C[C@H]1C2C31C(=O)OC
InChIInChI=1S/C11H12O4/c1-14-8(12)10-4-3-5-7(10)11(5,6(4)10)9(13)15-2/h4-7H,3H2,1-2H3/t4-,5+,6?,7?,10?,11?
InChIKeyRQILZHQQAWIAQJ-MYZGHSTLSA-N
MW208.21 g/mol
LogP0.21
Rot. Bonds2

About dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate

dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate (PubChem CID 10727053) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
PubChem CID10727053
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namedimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
SMILESCOC(=O)C12C3[C@H]1C[C@H]1C2C31C(=O)OC
InChIInChI=1S/C11H12O4/c1-14-8(12)10-4-3-5-7(10)11(5,6(4)10)9(13)15-2/h4-7H,3H2,1-2H3/t4-,5+,6?,7?,10?,11?
InChIKeyRQILZHQQAWIAQJ-MYZGHSTLSA-N
XLogP0.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
CID 177456125
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate
CID 124763820
methyl prismane-1-carboxylate
CID 102022545
methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate
CID 22869683
methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
CID 125041651
methyl 4-(aminomethyl)cubane-1-carboxylate
CID 59460933
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 23228581
methyl 2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 105434730
[2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate
CID 23066406
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate?
The IUPAC name of dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate (CID 10727053) is dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate is COC(=O)C12C3[C@H]1C[C@H]1C2C31C(=O)OC.
What is the InChIKey of dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate?
The InChIKey is RQILZHQQAWIAQJ-MYZGHSTLSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-8(12)10-4-3-5-7(10)11(5,6(4)10)9(13)15-2/h4-7H,3H2,1-2H3/t4-,5+,6?,7?,10?,11?.
What are the key properties of dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate?
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate is sourced from PubChem (CID 10727053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).