(1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one

C16H24O2 — CID 11276717

IUPAC(1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one
SMILESCC1=CC[C@H](C(C)C)[C@H]2[C@H]3O[C@H](CC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C16H24O2/c1-8(2)11-6-5-9(3)14-13-7-12(17)10(4)16(18-13)15(11)14/h5,8,10-11,13-16H,6-7H2,1-4H3/t10-,11-,13-,14-,15-,16+/m1/s1
InChIKeySCKIRXVEFTVTPP-WMLLRYHISA-N
MW248.37 g/mol
LogP3.22
Rot. Bonds1

About (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one

(1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one (PubChem CID 11276717) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one
PubChem CID11276717
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one
SMILESCC1=CC[C@H](C(C)C)[C@H]2[C@H]3O[C@H](CC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C16H24O2/c1-8(2)11-6-5-9(3)14-13-7-12(17)10(4)16(18-13)15(11)14/h5,8,10-11,13-16H,6-7H2,1-4H3/t10-,11-,13-,14-,15-,16+/m1/s1
InChIKeySCKIRXVEFTVTPP-WMLLRYHISA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one?
The IUPAC name of (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one (CID 11276717) is (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one.
What is the SMILES notation for (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one?
The canonical SMILES for (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one is CC1=CC[C@H](C(C)C)[C@H]2[C@H]3O[C@H](CC(=O)[C@H]3C)[C@@H]12.
What is the InChIKey of (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one?
The InChIKey is SCKIRXVEFTVTPP-WMLLRYHISA-N. The full InChI is InChI=1S/C16H24O2/c1-8(2)11-6-5-9(3)14-13-7-12(17)10(4)16(18-13)15(11)14/h5,8,10-11,13-16H,6-7H2,1-4H3/t10-,11-,13-,14-,15-,16+/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one?
(1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one has a molecular weight of 248.37 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R,9S)-3,9-dimethyl-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one is sourced from PubChem (CID 11276717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).