(1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one

C15H22O2 — CID 44518873

IUPAC(1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one
SMILESCC1=C2CCC(C)C[C@]23O[C@H]1[C@H](C)C(=O)[C@@H]3C
InChIInChI=1S/C15H22O2/c1-8-5-6-12-9(2)14-10(3)13(16)11(4)15(12,7-8)17-14/h8,10-11,14H,5-7H2,1-4H3/t8?,10-,11+,14-,15-/m1/s1
InChIKeyLSOXNOSWTCYVDM-NSHYAWMMSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds

About (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one

(1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one (PubChem CID 44518873) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one.

Molecular Properties

Compound Name(1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one
PubChem CID44518873
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one
SMILESCC1=C2CCC(C)C[C@]23O[C@H]1[C@H](C)C(=O)[C@@H]3C
InChIInChI=1S/C15H22O2/c1-8-5-6-12-9(2)14-10(3)13(16)11(4)15(12,7-8)17-14/h8,10-11,14H,5-7H2,1-4H3/t8?,10-,11+,14-,15-/m1/s1
InChIKeyLSOXNOSWTCYVDM-NSHYAWMMSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one?
The IUPAC name of (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one (CID 44518873) is (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one.
What is the SMILES notation for (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one?
The canonical SMILES for (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one is CC1=C2CCC(C)C[C@]23O[C@H]1[C@H](C)C(=O)[C@@H]3C.
What is the InChIKey of (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one?
The InChIKey is LSOXNOSWTCYVDM-NSHYAWMMSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-5-6-12-9(2)14-10(3)13(16)11(4)15(12,7-8)17-14/h8,10-11,14H,5-7H2,1-4H3/t8?,10-,11+,14-,15-/m1/s1.
What are the key properties of (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one?
(1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one has a molecular weight of 234.34 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,11R)-3,7,9,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodec-6-en-10-one is sourced from PubChem (CID 44518873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).