dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate

C16H22O4S — CID 101079034

IUPACdimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(SC)C[C@@H]3CCC[C@H]1[C@H]23
InChIInChI=1S/C16H22O4S/c1-19-14(17)16(15(18)20-2)8-10-12(21-3)7-9-5-4-6-11(16)13(9)10/h9,11,13H,4-8H2,1-3H3/t9-,11-,13-/m0/s1
InChIKeyWLEKSAGWWASJHA-GAFUQQFSSA-N
MW310.41 g/mol
LogP2.78
Rot. Bonds3

About dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate

dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate (PubChem CID 101079034) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
PubChem CID101079034
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Namedimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(SC)C[C@@H]3CCC[C@H]1[C@H]23
InChIInChI=1S/C16H22O4S/c1-19-14(17)16(15(18)20-2)8-10-12(21-3)7-9-5-4-6-11(16)13(9)10/h9,11,13H,4-8H2,1-3H3/t9-,11-,13-/m0/s1
InChIKeyWLEKSAGWWASJHA-GAFUQQFSSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079031
dimethyl (1R,7S,11R)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079028
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate
CID 86587087
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
dimethyl (3aS,6aR,9aS,9bR)-2-oxo-3,3a,4,5,6,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-9,9-dicarboxylate
CID 101373754
dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate
CID 100960278
methyl 1-amino-3-cyclobutylcyclobutane-1-carboxylate;hydrochloride
CID 138991482
dimethyl (3E)-3-ethylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 23726844
methyl 2-[(1R,5R,6R)-6-methyl-6-bicyclo[3.2.0]heptanyl]acetate
CID 67558569
dimethyl 6-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 71429976

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
The IUPAC name of dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate (CID 101079034) is dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(SC)C[C@@H]3CCC[C@H]1[C@H]23.
What is the InChIKey of dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
The InChIKey is WLEKSAGWWASJHA-GAFUQQFSSA-N. The full InChI is InChI=1S/C16H22O4S/c1-19-14(17)16(15(18)20-2)8-10-12(21-3)7-9-5-4-6-11(16)13(9)10/h9,11,13H,4-8H2,1-3H3/t9-,11-,13-/m0/s1.
What are the key properties of dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate?
dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate has a molecular weight of 310.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,7S,11R)-5-methylsulfanyltricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate is sourced from PubChem (CID 101079034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).