(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one

C20H30O3 — CID 10313837

IUPAC(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
SMILESC[C@H]1C(=O)O[C@@H]2OC[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@@H]32
InChIInChI=1S/C20H30O3/c1-12-15-14(20(4)9-5-8-19(2,3)11-20)7-6-13-10-22-18(16(13)15)23-17(12)21/h12-13,16,18H,5-11H2,1-4H3/t12-,13+,16-,18+,20+/m1/s1
InChIKeyXGMLGMPQCGHRFO-ZLFHITIASA-N
MW318.46 g/mol
LogP4.46
Rot. Bonds1

About (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one

(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one (PubChem CID 10313837) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one.

Molecular Properties

Compound Name(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
PubChem CID10313837
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
SMILESC[C@H]1C(=O)O[C@@H]2OC[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@@H]32
InChIInChI=1S/C20H30O3/c1-12-15-14(20(4)9-5-8-19(2,3)11-20)7-6-13-10-22-18(16(13)15)23-17(12)21/h12-13,16,18H,5-11H2,1-4H3/t12-,13+,16-,18+,20+/m1/s1
InChIKeyXGMLGMPQCGHRFO-ZLFHITIASA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The IUPAC name of (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one (CID 10313837) is (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one.
What is the SMILES notation for (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The canonical SMILES for (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one is C[C@H]1C(=O)O[C@@H]2OC[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@@H]32.
What is the InChIKey of (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The InChIKey is XGMLGMPQCGHRFO-ZLFHITIASA-N. The full InChI is InChI=1S/C20H30O3/c1-12-15-14(20(4)9-5-8-19(2,3)11-20)7-6-13-10-22-18(16(13)15)23-17(12)21/h12-13,16,18H,5-11H2,1-4H3/t12-,13+,16-,18+,20+/m1/s1.
What are the key properties of (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one has a molecular weight of 318.46 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one is sourced from PubChem (CID 10313837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).