methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate

C13H18O3 — CID 134983522

IUPACmethyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
SMILESCOC(=O)C1=C[C@@]2(OC)C=C[C@@H]1CCCC2
InChIInChI=1S/C13H18O3/c1-15-12(14)11-9-13(16-2)7-4-3-5-10(11)6-8-13/h6,8-10H,3-5,7H2,1-2H3/t10-,13-/m0/s1
InChIKeyYIGHEPARWXKRKC-GWCFXTLKSA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds2

About methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate

methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate (PubChem CID 134983522) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
PubChem CID134983522
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
SMILESCOC(=O)C1=C[C@@]2(OC)C=C[C@@H]1CCCC2
InChIInChI=1S/C13H18O3/c1-15-12(14)11-9-13(16-2)7-4-3-5-10(11)6-8-13/h6,8-10H,3-5,7H2,1-2H3/t10-,13-/m0/s1
InChIKeyYIGHEPARWXKRKC-GWCFXTLKSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The IUPAC name of methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate (CID 134983522) is methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate.
What is the SMILES notation for methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The canonical SMILES for methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate is COC(=O)C1=C[C@@]2(OC)C=C[C@@H]1CCCC2.
What is the InChIKey of methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The InChIKey is YIGHEPARWXKRKC-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18O3/c1-15-12(14)11-9-13(16-2)7-4-3-5-10(11)6-8-13/h6,8-10H,3-5,7H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-1-methoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate is sourced from PubChem (CID 134983522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).