methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate

C16H24O2 — CID 102239896

IUPACmethyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1CCC2=C(C)C(C)(C)[C@@H]3CC[C@@]21C3
InChIInChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,16-/m1/s1
InChIKeyXQSCFNJSNUXRLF-AXAPSJFSSA-N
MW248.37 g/mol
LogP3.71
Rot. Bonds1

About methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate

methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate (PubChem CID 102239896) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate
PubChem CID102239896
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1CCC2=C(C)C(C)(C)[C@@H]3CC[C@@]21C3
InChIInChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,16-/m1/s1
InChIKeyXQSCFNJSNUXRLF-AXAPSJFSSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate with MolForge

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Related Compounds

Methyl phomopsenonate
CID 25229139
Isozizanoic acid
CID 27749
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351
6-(1-Carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
CID 163012674
(1R,3aS,5aR,6R,8aR,10aR)-6-[(1S)-1-carboxyethyl]-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
CID 163012675
methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate
CID 10537810
ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
CID 53349469
methyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-2,3,3a,5,6,8a-hexahydro-1H-azulene-2-carboxylate
CID 134900091
dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 135007621
methyl (2R,3S,3aR,5aS,8aR,8bS)-3-propyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carboxylate
CID 135013109
methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate
CID 135038616

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate (CID 102239896) is methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate is COC(=O)[C@H]1CCC2=C(C)C(C)(C)[C@@H]3CC[C@@]21C3.
What is the InChIKey of methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate?
The InChIKey is XQSCFNJSNUXRLF-AXAPSJFSSA-N. The full InChI is InChI=1S/C16H24O2/c1-10-12-5-6-13(14(17)18-4)16(12)8-7-11(9-16)15(10,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,16-/m1/s1.
What are the key properties of methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate?
methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylate is sourced from PubChem (CID 102239896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).