dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate

C18H24O5 — CID 139250213

IUPACdimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2CC(=O)C[C@@H]3CCC/C3=C/[C@@H]2C1
InChIInChI=1S/C18H24O5/c1-22-16(20)18(17(21)23-2)9-13-6-11-4-3-5-12(11)7-15(19)8-14(13)10-18/h6,12-14H,3-5,7-10H2,1-2H3/b11-6-/t12-,13+,14?/m0/s1
InChIKeyRYZYTLUXMPNHGM-LMSVRAMNSA-N
MW320.39 g/mol
LogP2.43
Rot. Bonds2

About dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate

dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate (PubChem CID 139250213) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate
PubChem CID139250213
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namedimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2CC(=O)C[C@@H]3CCC/C3=C/[C@@H]2C1
InChIInChI=1S/C18H24O5/c1-22-16(20)18(17(21)23-2)9-13-6-11-4-3-5-12(11)7-15(19)8-14(13)10-18/h6,12-14H,3-5,7-10H2,1-2H3/b11-6-/t12-,13+,14?/m0/s1
InChIKeyRYZYTLUXMPNHGM-LMSVRAMNSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate with MolForge

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Related Compounds

methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate
CID 15479053
methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 162960156
Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395

Frequently Asked Questions

What is the IUPAC name of dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate?
The IUPAC name of dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate (CID 139250213) is dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate.
What is the SMILES notation for dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate?
The canonical SMILES for dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)CC2CC(=O)C[C@@H]3CCC/C3=C/[C@@H]2C1.
What is the InChIKey of dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate?
The InChIKey is RYZYTLUXMPNHGM-LMSVRAMNSA-N. The full InChI is InChI=1S/C18H24O5/c1-22-16(20)18(17(21)23-2)9-13-6-11-4-3-5-12(11)7-15(19)8-14(13)10-18/h6,12-14H,3-5,7-10H2,1-2H3/b11-6-/t12-,13+,14?/m0/s1.
What are the key properties of dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate?
dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate is sourced from PubChem (CID 139250213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).