dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate

C14H16O6 — CID 98504107

IUPACdimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@@H]1[C@@H]2[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C14H16O6/c1-17-13(15)9-10(14(16)18-2)12-8-6-4-3-5(19-6)7(8)11(9)20-12/h5-8,11-12H,3-4H2,1-2H3/t5-,6-,7-,8-,11-,12+/m0/s1
InChIKeyWTLDTKSKWKRNQO-KTZHKNLRSA-N
MW280.28 g/mol
LogP0.20
Rot. Bonds2

About dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate

dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate (PubChem CID 98504107) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
PubChem CID98504107
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namedimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@@H]1[C@@H]2[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C14H16O6/c1-17-13(15)9-10(14(16)18-2)12-8-6-4-3-5(19-6)7(8)11(9)20-12/h5-8,11-12H,3-4H2,1-2H3/t5-,6-,7-,8-,11-,12+/m0/s1
InChIKeyWTLDTKSKWKRNQO-KTZHKNLRSA-N
XLogP0.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,3S,6S,7S,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
CID 124924949
dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate
CID 11099186
methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 147502721
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 124541983
methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 59319777
methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate
CID 10583569
bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658181
dimethyl (1R,2R,5R,6R,7S,10S)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene-3,4-dicarboxylate
CID 125036203
methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate (CID 98504107) is dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2O[C@H]1[C@@H]1[C@@H]2[C@@H]2CC[C@@H]1O2.
What is the InChIKey of dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate?
The InChIKey is WTLDTKSKWKRNQO-KTZHKNLRSA-N. The full InChI is InChI=1S/C14H16O6/c1-17-13(15)9-10(14(16)18-2)12-8-6-4-3-5(19-6)7(8)11(9)20-12/h5-8,11-12H,3-4H2,1-2H3/t5-,6-,7-,8-,11-,12+/m0/s1.
What are the key properties of dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate?
dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate is sourced from PubChem (CID 98504107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).