(1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene

C15H22O — CID 163038245

IUPAC(1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene
SMILESC=C1[C@H]2CC(C)(C)[C@@H]2CC/C(C)=C/[C@H]2O[C@@H]12
InChIInChI=1S/C15H22O/c1-9-5-6-12-11(8-15(12,3)4)10(2)14-13(7-9)16-14/h7,11-14H,2,5-6,8H2,1,3-4H3/b9-7+/t11-,12-,13-,14+/m1/s1
InChIKeyZNEXISBKZUKEQK-ZCESUXFPSA-N
MW218.34 g/mol
LogP3.71
Rot. Bonds

About (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene

(1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene (PubChem CID 163038245) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene.

Molecular Properties

Compound Name(1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene
PubChem CID163038245
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene
SMILESC=C1[C@H]2CC(C)(C)[C@@H]2CC/C(C)=C/[C@H]2O[C@@H]12
InChIInChI=1S/C15H22O/c1-9-5-6-12-11(8-15(12,3)4)10(2)14-13(7-9)16-14/h7,11-14H,2,5-6,8H2,1,3-4H3/b9-7+/t11-,12-,13-,14+/m1/s1
InChIKeyZNEXISBKZUKEQK-ZCESUXFPSA-N
XLogP3.71
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene?
The IUPAC name of (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene (CID 163038245) is (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene.
What is the SMILES notation for (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene?
The canonical SMILES for (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene is C=C1[C@H]2CC(C)(C)[C@@H]2CC/C(C)=C/[C@H]2O[C@@H]12.
What is the InChIKey of (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene?
The InChIKey is ZNEXISBKZUKEQK-ZCESUXFPSA-N. The full InChI is InChI=1S/C15H22O/c1-9-5-6-12-11(8-15(12,3)4)10(2)14-13(7-9)16-14/h7,11-14H,2,5-6,8H2,1,3-4H3/b9-7+/t11-,12-,13-,14+/m1/s1.
What are the key properties of (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene?
(1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene has a molecular weight of 218.34 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,6E,10R)-7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene is sourced from PubChem (CID 163038245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).