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

C20H28O4 — CID 14759831

IUPAC(4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
SMILESC[C@H]1C(=O)OC2OC(=O)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23
InChIInChI=1S/C20H28O4/c1-11-14-13(20(4)9-5-8-19(2,3)10-20)7-6-12-15(14)18(23-16(11)21)24-17(12)22/h11-12,15,18H,5-10H2,1-4H3/t11-,12-,15-,18?,20+/m1/s1
InChIKeyCITWWGQNJPHWFE-ONGXTJTJSA-N
MW332.44 g/mol
LogP3.99
Rot. Bonds1

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

(4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione (PubChem CID 14759831) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione.

Molecular Properties

Compound Name(4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
PubChem CID14759831
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
SMILESC[C@H]1C(=O)OC2OC(=O)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23
InChIInChI=1S/C20H28O4/c1-11-14-13(20(4)9-5-8-19(2,3)10-20)7-6-12-15(14)18(23-16(11)21)24-17(12)22/h11-12,15,18H,5-10H2,1-4H3/t11-,12-,15-,18?,20+/m1/s1
InChIKeyCITWWGQNJPHWFE-ONGXTJTJSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione?
The IUPAC name of (4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione (CID 14759831) is (4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione.
What is the SMILES notation for (4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione?
The canonical SMILES for (4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione is C[C@H]1C(=O)OC2OC(=O)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23.
What is the InChIKey of (4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione?
The InChIKey is CITWWGQNJPHWFE-ONGXTJTJSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-14-13(20(4)9-5-8-19(2,3)10-20)7-6-12-15(14)18(23-16(11)21)24-17(12)22/h11-12,15,18H,5-10H2,1-4H3/t11-,12-,15-,18?,20+/m1/s1.
What are the key properties of (4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione?
(4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione has a molecular weight of 332.44 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione is sourced from PubChem (CID 14759831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).