dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate

C15H20O4 — CID 134845423

IUPACdimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate
SMILESCOC(=O)C1=CC2CCCCC2C2CC12C(=O)OC
InChIInChI=1S/C15H20O4/c1-18-13(16)11-7-9-5-3-4-6-10(9)12-8-15(11,12)14(17)19-2/h7,9-10,12H,3-6,8H2,1-2H3
InChIKeyZFUBVAOKYYIFQJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds2

About dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate

dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate (PubChem CID 134845423) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate
PubChem CID134845423
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate
SMILESCOC(=O)C1=CC2CCCCC2C2CC12C(=O)OC
InChIInChI=1S/C15H20O4/c1-18-13(16)11-7-9-5-3-4-6-10(9)12-8-15(11,12)14(17)19-2/h7,9-10,12H,3-6,8H2,1-2H3
InChIKeyZFUBVAOKYYIFQJ-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate with MolForge

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Related Compounds

tetramethyl tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,10,11,12-tetracarboxylate
CID 14786939
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007170
methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate
CID 101169900
methyl 4-[1-(oxan-2-yloxycarbonyl)cyclohexyl]benzoate
CID 58611863
methyl (1R,6R)-6-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
CID 134993388
dimethyl (2R,5S,6R,7R)-6-hydroxytricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylate
CID 11779970
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl 2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxylate
CID 116842922
dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 177394180
methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
CID 177488816
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate?
The IUPAC name of dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate (CID 134845423) is dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate.
What is the SMILES notation for dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate?
The canonical SMILES for dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate is COC(=O)C1=CC2CCCCC2C2CC12C(=O)OC.
What is the InChIKey of dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate?
The InChIKey is ZFUBVAOKYYIFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-18-13(16)11-7-9-5-3-4-6-10(9)12-8-15(11,12)14(17)19-2/h7,9-10,12H,3-6,8H2,1-2H3.
What are the key properties of dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate?
dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3a,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalene-1a,2-dicarboxylate is sourced from PubChem (CID 134845423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).