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

C15H20O3 — CID 11139483

IUPACmethyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate
SMILESCOC(=O)C1C(=O)[C@]2(C)CC[C@H]3C=CC[C@]32[C@H]1C
InChIInChI=1S/C15H20O3/c1-9-11(13(17)18-3)12(16)14(2)8-6-10-5-4-7-15(9,10)14/h4-5,9-11H,6-8H2,1-3H3/t9-,10+,11?,14-,15-/m0/s1
InChIKeyNUBAFXRLGIPXGX-OJQLREBDSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds1

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

methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate (PubChem CID 11139483) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate
PubChem CID11139483
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate
SMILESCOC(=O)C1C(=O)[C@]2(C)CC[C@H]3C=CC[C@]32[C@H]1C
InChIInChI=1S/C15H20O3/c1-9-11(13(17)18-3)12(16)14(2)8-6-10-5-4-7-15(9,10)14/h4-5,9-11H,6-8H2,1-3H3/t9-,10+,11?,14-,15-/m0/s1
InChIKeyNUBAFXRLGIPXGX-OJQLREBDSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate?
The IUPAC name of methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate (CID 11139483) is methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate?
The canonical SMILES for methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate is COC(=O)C1C(=O)[C@]2(C)CC[C@H]3C=CC[C@]32[C@H]1C.
What is the InChIKey of methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate?
The InChIKey is NUBAFXRLGIPXGX-OJQLREBDSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-11(13(17)18-3)12(16)14(2)8-6-10-5-4-7-15(9,10)14/h4-5,9-11H,6-8H2,1-3H3/t9-,10+,11?,14-,15-/m0/s1.
What are the key properties of methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate?
methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R,8S)-2,5-dimethyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate is sourced from PubChem (CID 11139483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).