methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate

C16H22O3 — CID 14682634

IUPACmethyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]3(C)C1=O
InChIInChI=1S/C16H22O3/c1-9-5-8-16-10(2)12(14(18)19-4)13(17)15(16,3)7-6-11(9)16/h9,11H,5-8H2,1-4H3/t9-,11+,15+,16+/m1/s1
InChIKeyQSKQNMIZDKPANG-JUTNTEDWSA-N
MW262.35 g/mol
LogP2.89
Rot. Bonds1

About methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate

methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate (PubChem CID 14682634) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
PubChem CID14682634
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]3(C)C1=O
InChIInChI=1S/C16H22O3/c1-9-5-8-16-10(2)12(14(18)19-4)13(17)15(16,3)7-6-11(9)16/h9,11H,5-8H2,1-4H3/t9-,11+,15+,16+/m1/s1
InChIKeyQSKQNMIZDKPANG-JUTNTEDWSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate?
The IUPAC name of methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate (CID 14682634) is methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate?
The canonical SMILES for methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate is COC(=O)C1=C(C)[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]3(C)C1=O.
What is the InChIKey of methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate?
The InChIKey is QSKQNMIZDKPANG-JUTNTEDWSA-N. The full InChI is InChI=1S/C16H22O3/c1-9-5-8-16-10(2)12(14(18)19-4)13(17)15(16,3)7-6-11(9)16/h9,11H,5-8H2,1-4H3/t9-,11+,15+,16+/m1/s1.
What are the key properties of methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate?
methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate is sourced from PubChem (CID 14682634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).