4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol

C18H30O2 — CID 68573273

IUPAC4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol
SMILESCC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CCCCO
InChIInChI=1S/C18H30O2/c1-16(2)15-9-11-17(3)10-6-8-14(7-4-5-12-19)18(17,13-15)20-16/h8,15,19H,4-7,9-13H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyKLGSYZNSRYVULF-NJAFHUGGSA-N
MW278.44 g/mol
LogP4.22
Rot. Bonds4

About 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol

4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol (PubChem CID 68573273) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol
PubChem CID68573273
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol
SMILESCC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CCCCO
InChIInChI=1S/C18H30O2/c1-16(2)15-9-11-17(3)10-6-8-14(7-4-5-12-19)18(17,13-15)20-16/h8,15,19H,4-7,9-13H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyKLGSYZNSRYVULF-NJAFHUGGSA-N
XLogP4.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol?
The IUPAC name of 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol (CID 68573273) is 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol.
What is the SMILES notation for 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol?
The canonical SMILES for 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol is CC1(C)O[C@]23C[C@H]1CC[C@]2(C)CCC=C3CCCCO.
What is the InChIKey of 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol?
The InChIKey is KLGSYZNSRYVULF-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H30O2/c1-16(2)15-9-11-17(3)10-6-8-14(7-4-5-12-19)18(17,13-15)20-16/h8,15,19H,4-7,9-13H2,1-3H3/t15-,17+,18+/m1/s1.
What are the key properties of 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol?
4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol has a molecular weight of 278.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol is sourced from PubChem (CID 68573273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).