dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate

C16H20O9S — CID 10715298

IUPACdimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
SMILESCCOS(=O)(=O)OC1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H](C(=O)OC)[C@@H]3C(=O)OC)[C@@H]12
InChIInChI=1S/C16H20O9S/c1-4-24-26(20,21)25-14-10-8-6-5-7(9(10)13(14)17)11(15(18)22-2)12(8)16(19)23-3/h5-12,14H,4H2,1-3H3/t7-,8+,9+,10-,11-,12+,14?/m1/s1
InChIKeyKEFPWXCOFJQAHW-SSZLMBMESA-N
MW388.39 g/mol
LogP-0.14
Rot. Bonds6

About dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate

dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate (PubChem CID 10715298) has the molecular formula C16H20O9S and a molecular weight of 388.39 g/mol. Its IUPAC name is dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
PubChem CID10715298
Molecular FormulaC16H20O9S
Molecular Weight388.39 g/mol
Exact Mass388.08
IUPAC Namedimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
SMILESCCOS(=O)(=O)OC1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H](C(=O)OC)[C@@H]3C(=O)OC)[C@@H]12
InChIInChI=1S/C16H20O9S/c1-4-24-26(20,21)25-14-10-8-6-5-7(9(10)13(14)17)11(15(18)22-2)12(8)16(19)23-3/h5-12,14H,4H2,1-3H3/t7-,8+,9+,10-,11-,12+,14?/m1/s1
InChIKeyKEFPWXCOFJQAHW-SSZLMBMESA-N
XLogP-0.14
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
CID 98555112
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
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
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
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
dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 92526608
tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate
CID 129431361
tetramethyl (1R,2S,3R,4R,7R,8R,9R,10R,11S,12R)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate
CID 129431360
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
methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071536
methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11665474

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate (CID 10715298) is dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate is CCOS(=O)(=O)OC1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H](C(=O)OC)[C@@H]3C(=O)OC)[C@@H]12.
What is the InChIKey of dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
The InChIKey is KEFPWXCOFJQAHW-SSZLMBMESA-N. The full InChI is InChI=1S/C16H20O9S/c1-4-24-26(20,21)25-14-10-8-6-5-7(9(10)13(14)17)11(15(18)22-2)12(8)16(19)23-3/h5-12,14H,4H2,1-3H3/t7-,8+,9+,10-,11-,12+,14?/m1/s1.
What are the key properties of dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate?
dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate has a molecular weight of 388.39 g/mol, XLogP of -0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,5S,6R,7R,8S)-3-ethoxysulfonyloxy-4-oxotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate is sourced from PubChem (CID 10715298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).