methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C14H18O2 — CID 11183564

IUPACmethyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(=O)C1C[C@H]2CC1C1C2[C@@H]2C=C[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/h2-3,7-13H,4-6H2,1H3/t7-,8+,9-,10?,11?,12?,13?/m1/s1
InChIKeyZDFOSSPNFAQIOM-AFNROFGUSA-N
MW218.30 g/mol
LogP2.25
Rot. Bonds1

About methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 11183564) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID11183564
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCOC(=O)C1C[C@H]2CC1C1C2[C@@H]2C=C[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/h2-3,7-13H,4-6H2,1H3/t7-,8+,9-,10?,11?,12?,13?/m1/s1
InChIKeyZDFOSSPNFAQIOM-AFNROFGUSA-N
XLogP2.25
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 ≤ 52.25
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 (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 11183564) is methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is COC(=O)C1C[C@H]2CC1C1C2[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ZDFOSSPNFAQIOM-AFNROFGUSA-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/h2-3,7-13H,4-6H2,1H3/t7-,8+,9-,10?,11?,12?,13?/m1/s1.
What are the key properties of methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 218.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 11183564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).