(1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene

C13H18O4 — CID 11195763

IUPAC(1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene
SMILESC=CC1=CCO[C@]2(C)[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H18O4/c1-5-8-6-7-14-13(4)9(8)15-11-10(13)16-12(2,3)17-11/h5-6,9-11H,1,7H2,2-4H3/t9-,10+,11-,13-/m1/s1
InChIKeyICCDDFBIMULOEL-LSCVPOLPSA-N
MW238.28 g/mol
LogP1.76
Rot. Bonds1

About (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene

(1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene (PubChem CID 11195763) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene.

Molecular Properties

Compound Name(1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene
PubChem CID11195763
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene
SMILESC=CC1=CCO[C@]2(C)[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H18O4/c1-5-8-6-7-14-13(4)9(8)15-11-10(13)16-12(2,3)17-11/h5-6,9-11H,1,7H2,2-4H3/t9-,10+,11-,13-/m1/s1
InChIKeyICCDDFBIMULOEL-LSCVPOLPSA-N
XLogP1.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene with MolForge

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Related Compounds

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(2S,3aS,9aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57393070
(3aS,9aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 162648269
(2R,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 25013173
(2S,3aS,9aS)-2-ethoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 25013174
(2S,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 25013175
(2R,3aS,9aS)-2-butoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 25013176
(3aS,9aS)-2-methyl-2-(3-methylbut-2-enoxy)-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57393071
(3aS,9aS)-2-methyl-2-prop-2-enoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57393072
(2R,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57394793
(2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57401792
(3'aR,5R,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 56935435

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene?
The IUPAC name of (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene (CID 11195763) is (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene.
What is the SMILES notation for (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene?
The canonical SMILES for (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene is C=CC1=CCO[C@]2(C)[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene?
The InChIKey is ICCDDFBIMULOEL-LSCVPOLPSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-8-6-7-14-13(4)9(8)15-11-10(13)16-12(2,3)17-11/h5-6,9-11H,1,7H2,2-4H3/t9-,10+,11-,13-/m1/s1.
What are the key properties of (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene?
(1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene has a molecular weight of 238.28 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R)-9-ethenyl-1,4,4-trimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-ene is sourced from PubChem (CID 11195763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).