methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate

C16H22O2 — CID 46192504

IUPACmethyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate
SMILESC=C1CC[C@H]2C[C@@H]3[C@H]1CC[C@@]31C[C@@]21CC(=O)OC
InChIInChI=1S/C16H22O2/c1-10-3-4-11-7-13-12(10)5-6-15(13)9-16(11,15)8-14(17)18-2/h11-13H,1,3-9H2,2H3/t11-,12-,13+,15+,16-/m0/s1
InChIKeyOVHHBPJWMKEJNA-CNBXADPUSA-N
MW246.35 g/mol
LogP3.32
Rot. Bonds2

About methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate

methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate (PubChem CID 46192504) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate
PubChem CID46192504
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate
SMILESC=C1CC[C@H]2C[C@@H]3[C@H]1CC[C@@]31C[C@@]21CC(=O)OC
InChIInChI=1S/C16H22O2/c1-10-3-4-11-7-13-12(10)5-6-15(13)9-16(11,15)8-14(17)18-2/h11-13H,1,3-9H2,2H3/t11-,12-,13+,15+,16-/m0/s1
InChIKeyOVHHBPJWMKEJNA-CNBXADPUSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate with MolForge

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Related Compounds

Zizanoic acid
CID 21764437
gibberellin A12 aldehyde(1-)
CID 25244417
methyl (1R,5S,6S,9S)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
CID 23247890
7,7-Dimethyl-8-methylideneoctahydro-1h-3a,6-methanoazulene-3-carboxylic acid
CID 85973
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S-(3alpha,3aalpha,6alpha,8aalpha))-
CID 86739
trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
CID 15000515
(1S,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
CID 12304857
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)-
CID 21116250
methyl 3-[(1S,4R,5R,8S,9S,12S,13R)-4,8-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
CID 13943215
Methyl 11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
CID 14807174
methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate
CID 162983805
(1R,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
CID 73603943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate?
The IUPAC name of methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate (CID 46192504) is methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate is C=C1CC[C@H]2C[C@@H]3[C@H]1CC[C@@]31C[C@@]21CC(=O)OC.
What is the InChIKey of methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate?
The InChIKey is OVHHBPJWMKEJNA-CNBXADPUSA-N. The full InChI is InChI=1S/C16H22O2/c1-10-3-4-11-7-13-12(10)5-6-15(13)9-16(11,15)8-14(17)18-2/h11-13H,1,3-9H2,2H3/t11-,12-,13+,15+,16-/m0/s1.
What are the key properties of methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate?
methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate has a molecular weight of 246.35 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,4R,7R,12R)-8-methylidene-2-tetracyclo[5.3.2.02,4.04,12]dodecanyl]acetate is sourced from PubChem (CID 46192504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).