methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate

C12H12O3 — CID 10560113

IUPACmethyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5C(=O)C[C@@H]([C@@H]43)[C@@H]1[C@@H]52
InChIInChI=1S/C12H12O3/c1-15-11(14)12-8-3-2-4(13)6(10(8)12)7-5(3)9(7)12/h3,5-10H,2H2,1H3/t3-,5-,6+,7-,8+,9-,10+,12+/m0/s1
InChIKeyDMMCOIWTCTZPLV-VGSYNYPUSA-N
MW204.22 g/mol
LogP0.49
Rot. Bonds1

About methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate

methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate (PubChem CID 10560113) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
PubChem CID10560113
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5C(=O)C[C@@H]([C@@H]43)[C@@H]1[C@@H]52
InChIInChI=1S/C12H12O3/c1-15-11(14)12-8-3-2-4(13)6(10(8)12)7-5(3)9(7)12/h3,5-10H,2H2,1H3/t3-,5-,6+,7-,8+,9-,10+,12+/m0/s1
InChIKeyDMMCOIWTCTZPLV-VGSYNYPUSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
methyl prismane-1-carboxylate
CID 102022545
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
dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560
dimethyl (1R,2S,3S,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 124794084
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
dimethyl pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate
CID 23253408
methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
CID 125041651
dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
CID 98556550
methyl tetracyclo[3.3.0.02,4.03,6]oct-7-ene-4-carboxylate
CID 568595
methyl 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate?
The IUPAC name of 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) is methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate is COC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5C(=O)C[C@@H]([C@@H]43)[C@@H]1[C@@H]52.
What is the InChIKey of methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate?
The InChIKey is DMMCOIWTCTZPLV-VGSYNYPUSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-11(14)12-8-3-2-4(13)6(10(8)12)7-5(3)9(7)12/h3,5-10H,2H2,1H3/t3-,5-,6+,7-,8+,9-,10+,12+/m0/s1.
What are the key properties of methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate?
methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate is sourced from PubChem (CID 10560113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).