methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate

C14H18O2 — CID 125034947

IUPACmethyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H18O2/c1-16-14(15)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-11H,2-6H2,1H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyMOOOBMFVCSCOAY-FBDQPXRJSA-N
MW218.30 g/mol
LogP2.54
Rot. Bonds1

About methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate

methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate (PubChem CID 125034947) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate
PubChem CID125034947
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H18O2/c1-16-14(15)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-11H,2-6H2,1H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyMOOOBMFVCSCOAY-FBDQPXRJSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate with MolForge

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Related Compounds

methyl tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate
CID 12651737
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
CID 98158891
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
methyl 2,3-difluorocyclopentane-1-carboxylate
CID 19077661
dimethyl (2S,4R,5R)-1-hydroxy-5-methylpyrrolidine-2,4-dicarboxylate
CID 102334991
methyl (1R,2S,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 99941546
methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 98148498
(1S,3R,6S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 12649555

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate?
The IUPAC name of methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate (CID 125034947) is methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate is COC(=O)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2.
What is the InChIKey of methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate?
The InChIKey is MOOOBMFVCSCOAY-FBDQPXRJSA-N. The full InChI is InChI=1S/C14H18O2/c1-16-14(15)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-11H,2-6H2,1H3/t7-,8-,9+,10+,11+/m0/s1.
What are the key properties of methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate?
methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate has a molecular weight of 218.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene-4-carboxylate is sourced from PubChem (CID 125034947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).