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

C20H30O4 — CID 14759832

IUPAC3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
SMILESCC1C(=O)OC2OC(O)C3CCC(C4(C)CCCC(C)(C)C4)=C1C23
InChIInChI=1S/C20H30O4/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/h11-12,15,17-18,22H,5-10H2,1-4H3
InChIKeyHSDXELNXVWXRNR-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.78
Rot. Bonds1

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

3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one (PubChem CID 14759832) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one.

Molecular Properties

Compound Name3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
PubChem CID14759832
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
SMILESCC1C(=O)OC2OC(O)C3CCC(C4(C)CCCC(C)(C)C4)=C1C23
InChIInChI=1S/C20H30O4/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/h11-12,15,17-18,22H,5-10H2,1-4H3
InChIKeyHSDXELNXVWXRNR-UHFFFAOYSA-N
XLogP3.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The IUPAC name of 3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one (CID 14759832) is 3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one.
What is the SMILES notation for 3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The canonical SMILES for 3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one is CC1C(=O)OC2OC(O)C3CCC(C4(C)CCCC(C)(C)C4)=C1C23.
What is the InChIKey of 3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The InChIKey is HSDXELNXVWXRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/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/h11-12,15,17-18,22H,5-10H2,1-4H3.
What are the key properties of 3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one has a molecular weight of 334.46 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one is sourced from PubChem (CID 14759832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).