methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate

C11H12O2 — CID 98554819

IUPACmethyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
SMILESCOC(=O)C12C3[C@@H]4[C@H]5C[C@H]([C@@H]34)[C@@H]1[C@@H]52
InChIInChI=1S/C11H12O2/c1-13-10(12)11-7-3-2-4(8(7)11)6-5(3)9(6)11/h3-9H,2H2,1H3/t3-,4-,5-,6-,7-,8-,9?,11?/m1/s1
InChIKeyISEFHCPKFWTYCF-FDGGCXEVSA-N
MW176.21 g/mol
LogP0.92
Rot. Bonds1

About methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate

methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate (PubChem CID 98554819) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
PubChem CID98554819
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namemethyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
SMILESCOC(=O)C12C3[C@@H]4[C@H]5C[C@H]([C@@H]34)[C@@H]1[C@@H]52
InChIInChI=1S/C11H12O2/c1-13-10(12)11-7-3-2-4(8(7)11)6-5(3)9(6)11/h3-9H,2H2,1H3/t3-,4-,5-,6-,7-,8-,9?,11?/m1/s1
InChIKeyISEFHCPKFWTYCF-FDGGCXEVSA-N
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate with MolForge

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Related Compounds

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 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 (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
CID 177456125
methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 10560113
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate
CID 101052362
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
methyl 4-(trifluoromethyl)cubane-1-carboxylate
CID 155982311
methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
CID 125041651
methyl tetracyclo[3.3.0.02,4.03,6]oct-7-ene-4-carboxylate
CID 568595
dimethyl pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate
CID 23253408

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate?
The IUPAC name of methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate (CID 98554819) is methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate is COC(=O)C12C3[C@@H]4[C@H]5C[C@H]([C@@H]34)[C@@H]1[C@@H]52.
What is the InChIKey of methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate?
The InChIKey is ISEFHCPKFWTYCF-FDGGCXEVSA-N. The full InChI is InChI=1S/C11H12O2/c1-13-10(12)11-7-3-2-4(8(7)11)6-5(3)9(6)11/h3-9H,2H2,1H3/t3-,4-,5-,6-,7-,8-,9?,11?/m1/s1.
What are the key properties of methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate?
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate has a molecular weight of 176.21 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate is sourced from PubChem (CID 98554819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).