(1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene

C18H22O — CID 134974195

IUPAC(1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene
SMILESCC1(C)C2=C(CCC2)[C@H]2O[C@@H]1CCC2=C1C=CC=C1
InChIInChI=1S/C18H22O/c1-18(2)15-9-5-8-14(15)17-13(10-11-16(18)19-17)12-6-3-4-7-12/h3-4,6-7,16-17H,5,8-11H2,1-2H3/t16-,17+/m1/s1
InChIKeyPSUMXGNTZSNCKZ-SJORKVTESA-N
MW254.37 g/mol
LogP4.48
Rot. Bonds

About (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene

(1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene (PubChem CID 134974195) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene.

Molecular Properties

Compound Name(1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene
PubChem CID134974195
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name(1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene
SMILESCC1(C)C2=C(CCC2)[C@H]2O[C@@H]1CCC2=C1C=CC=C1
InChIInChI=1S/C18H22O/c1-18(2)15-9-5-8-14(15)17-13(10-11-16(18)19-17)12-6-3-4-7-12/h3-4,6-7,16-17H,5,8-11H2,1-2H3/t16-,17+/m1/s1
InChIKeyPSUMXGNTZSNCKZ-SJORKVTESA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene?
The IUPAC name of (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene (CID 134974195) is (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene.
What is the SMILES notation for (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene?
The canonical SMILES for (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene is CC1(C)C2=C(CCC2)[C@H]2O[C@@H]1CCC2=C1C=CC=C1.
What is the InChIKey of (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene?
The InChIKey is PSUMXGNTZSNCKZ-SJORKVTESA-N. The full InChI is InChI=1S/C18H22O/c1-18(2)15-9-5-8-14(15)17-13(10-11-16(18)19-17)12-6-3-4-7-12/h3-4,6-7,16-17H,5,8-11H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene?
(1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene has a molecular weight of 254.37 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene is sourced from PubChem (CID 134974195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).