dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate

C16H20O4 — CID 98555112

IUPACdimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)OC)[C@@H]1C(C)=C(C)[C@H]21
InChIInChI=1S/C16H20O4/c1-7-8(2)12-10-6-5-9(11(7)12)13(15(17)19-3)14(10)16(18)20-4/h5-6,9-14H,1-4H3/t9-,10-,11-,12+,13-,14+/m0/s1
InChIKeyKNMGUPAWWMJYRE-ARFNZGECSA-N
MW276.33 g/mol
LogP1.96
Rot. Bonds2

About dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate

dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate (PubChem CID 98555112) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
PubChem CID98555112
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namedimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)OC)[C@@H]1C(C)=C(C)[C@H]21
InChIInChI=1S/C16H20O4/c1-7-8(2)12-10-6-5-9(11(7)12)13(15(17)19-3)14(10)16(18)20-4/h5-6,9-14H,1-4H3/t9-,10-,11-,12+,13-,14+/m0/s1
InChIKeyKNMGUPAWWMJYRE-ARFNZGECSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124922552
dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 92526608
dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 10715298
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
dimethyl 4,7-bis[(2-ethoxy-2-oxoethyl)carbamoyl]-5,6-diazatetracyclo[8.2.2.02,9.03,8]tetradeca-3(8),5,13-triene-11,12-dicarboxylate
CID 91242690
(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10659550
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2R,3S,4S,5R,6R,7S,8R)-3-chloro-4-(trichloromethyl)tricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124837043
methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate
CID 67989273

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate (CID 98555112) is dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate is COC(=O)[C@@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)OC)[C@@H]1C(C)=C(C)[C@H]21.
What is the InChIKey of dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate?
The InChIKey is KNMGUPAWWMJYRE-ARFNZGECSA-N. The full InChI is InChI=1S/C16H20O4/c1-7-8(2)12-10-6-5-9(11(7)12)13(15(17)19-3)14(10)16(18)20-4/h5-6,9-14H,1-4H3/t9-,10-,11-,12+,13-,14+/m0/s1.
What are the key properties of dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate?
dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate has a molecular weight of 276.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate is sourced from PubChem (CID 98555112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).