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

C21H32O3 — CID 118857879

IUPAC(3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
SMILESC[C@H]1C(=O)OC2O[C@@H](C)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23
InChIInChI=1S/C21H32O3/c1-12-16-15(21(5)10-6-9-20(3,4)11-21)8-7-14-13(2)23-19(17(14)16)24-18(12)22/h12-14,17,19H,6-11H2,1-5H3/t12-,13+,14+,17-,19?,21+/m1/s1
InChIKeyVSEDGGLEEGRSCL-VHTAGOONSA-N
MW332.48 g/mol
LogP4.85
Rot. Bonds1

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

(3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one (PubChem CID 118857879) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one.

Molecular Properties

Compound Name(3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
PubChem CID118857879
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
SMILESC[C@H]1C(=O)OC2O[C@@H](C)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23
InChIInChI=1S/C21H32O3/c1-12-16-15(21(5)10-6-9-20(3,4)11-21)8-7-14-13(2)23-19(17(14)16)24-18(12)22/h12-14,17,19H,6-11H2,1-5H3/t12-,13+,14+,17-,19?,21+/m1/s1
InChIKeyVSEDGGLEEGRSCL-VHTAGOONSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R,9R,12R)-3,9-dimethyl-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 (3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The IUPAC name of (3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one (CID 118857879) is (3S,4R,9R,12R)-3,9-dimethyl-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 (3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The canonical SMILES for (3S,4R,9R,12R)-3,9-dimethyl-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)OC2O[C@@H](C)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23.
What is the InChIKey of (3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The InChIKey is VSEDGGLEEGRSCL-VHTAGOONSA-N. The full InChI is InChI=1S/C21H32O3/c1-12-16-15(21(5)10-6-9-20(3,4)11-21)8-7-14-13(2)23-19(17(14)16)24-18(12)22/h12-14,17,19H,6-11H2,1-5H3/t12-,13+,14+,17-,19?,21+/m1/s1.
What are the key properties of (3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
(3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one has a molecular weight of 332.48 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one is sourced from PubChem (CID 118857879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).