dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate

C14H16O6 — CID 10062186

IUPACdimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)[C@@H]2O[C@H]1[C@@H]1[C@H]2[C@H]2C=C[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/h3-12H,1-2H3/t5-,6+,7-,8+,9?,10?,11-,12+
InChIKeyWFKZXHODVMGXQU-ZNZAPWJHSA-N
MW280.28 g/mol
LogP-0.08
Rot. Bonds2

About dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate

dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate (PubChem CID 10062186) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate
PubChem CID10062186
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namedimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)[C@@H]2O[C@H]1[C@@H]1[C@H]2[C@H]2C=C[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/h3-12H,1-2H3/t5-,6+,7-,8+,9?,10?,11-,12+
InChIKeyWFKZXHODVMGXQU-ZNZAPWJHSA-N
XLogP-0.08
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 ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate with MolForge

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Related Compounds

4-(Trifluoromethyl)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231086
4-Fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231092
(3aS,6R,7R,7aR)-Menthyl 1,6,7,7a-tetrahydro-3,3-dimethyl-1-oxo-3a,6-epoxyisobenzofuran-7-carboxylate
CID 139055447
(1R,3R,6S,9S,10S,11S,13R)-13-methoxy-2,7-dioxatetracyclo[7.3.1.03,11.06,10]tridec-4-en-8-one
CID 164674822
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686278
3-Hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686279
2-Hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686280
11,14,15-Trioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686293
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686295
4-Methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686327
Tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686328
Tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686356

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate (CID 10062186) is dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate is COC(=O)C1C(C(=O)OC)[C@@H]2O[C@H]1[C@@H]1[C@H]2[C@H]2C=C[C@@H]1O2.
What is the InChIKey of dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate?
The InChIKey is WFKZXHODVMGXQU-ZNZAPWJHSA-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/h3-12H,1-2H3/t5-,6+,7-,8+,9?,10?,11-,12+.
What are the key properties of dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate?
dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylate is sourced from PubChem (CID 10062186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).