dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate

C16H24O4 — CID 135066984

IUPACdimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@]23CCCC[C@@H]2CC[C@H]1C3
InChIInChI=1S/C16H24O4/c1-19-13(17)16(14(18)20-2)10-15-8-4-3-5-11(15)6-7-12(16)9-15/h11-12H,3-10H2,1-2H3/t11-,12+,15-/m1/s1
InChIKeyQHDZGPSAYVSVLL-TYNCELHUSA-N
MW280.36 g/mol
LogP2.70
Rot. Bonds2

About dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate

dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate (PubChem CID 135066984) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
PubChem CID135066984
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namedimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@]23CCCC[C@@H]2CC[C@H]1C3
InChIInChI=1S/C16H24O4/c1-19-13(17)16(14(18)20-2)10-15-8-4-3-5-11(15)6-7-12(16)9-15/h11-12H,3-10H2,1-2H3/t11-,12+,15-/m1/s1
InChIKeyQHDZGPSAYVSVLL-TYNCELHUSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 11954660
methyl 1-cyclopentyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842886
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657
methyl (1R)-1-amino-3-methylcycloheptane-1-carboxylate
CID 176940576
methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 66679596
methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 87200807
methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 88822916
dimethyl 3,5,6,7,8,8a-hexahydro-2H-indolizine-1,1-dicarboxylate
CID 102082195

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
The IUPAC name of dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate (CID 135066984) is dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@]23CCCC[C@@H]2CC[C@H]1C3.
What is the InChIKey of dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
The InChIKey is QHDZGPSAYVSVLL-TYNCELHUSA-N. The full InChI is InChI=1S/C16H24O4/c1-19-13(17)16(14(18)20-2)10-15-8-4-3-5-11(15)6-7-12(16)9-15/h11-12H,3-10H2,1-2H3/t11-,12+,15-/m1/s1.
What are the key properties of dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate?
dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate is sourced from PubChem (CID 135066984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).