methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate

C15H22O3 — CID 134982271

IUPACmethyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
SMILESCOC(=O)C1=C[C@@]2(OC(C)C)C=C[C@@H]1CCCC2
InChIInChI=1S/C15H22O3/c1-11(2)18-15-8-5-4-6-12(7-9-15)13(10-15)14(16)17-3/h7,9-12H,4-6,8H2,1-3H3/t12-,15-/m0/s1
InChIKeyKKXYLAVFNPLESE-WFASDCNBSA-N
MW250.34 g/mol
LogP3.01
Rot. Bonds3

About methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate

methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate (PubChem CID 134982271) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
PubChem CID134982271
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
SMILESCOC(=O)C1=C[C@@]2(OC(C)C)C=C[C@@H]1CCCC2
InChIInChI=1S/C15H22O3/c1-11(2)18-15-8-5-4-6-12(7-9-15)13(10-15)14(16)17-3/h7,9-12H,4-6,8H2,1-3H3/t12-,15-/m0/s1
InChIKeyKKXYLAVFNPLESE-WFASDCNBSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.01
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-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The IUPAC name of methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate (CID 134982271) is methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate.
What is the SMILES notation for methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The canonical SMILES for methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate is COC(=O)C1=C[C@@]2(OC(C)C)C=C[C@@H]1CCCC2.
What is the InChIKey of methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
The InChIKey is KKXYLAVFNPLESE-WFASDCNBSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)18-15-8-5-4-6-12(7-9-15)13(10-15)14(16)17-3/h7,9-12H,4-6,8H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate?
methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-1-propan-2-yloxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate is sourced from PubChem (CID 134982271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).