(1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one

C20H30O5 — CID 11371553

IUPAC(1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one
SMILESCO[C@]12OC[C@@H]3CC=C[C@](C)([C@H](CCC4(C)OCCO4)C(C)C1=O)[C@@H]32
InChIInChI=1S/C20H30O5/c1-13-15(7-9-19(3)23-10-11-24-19)18(2)8-5-6-14-12-25-20(22-4,16(14)18)17(13)21/h5,8,13-16H,6-7,9-12H2,1-4H3/t13?,14-,15+,16+,18+,20+/m0/s1
InChIKeyXMSXXLBTTHSXCR-NTNVELIVSA-N
MW350.46 g/mol
LogP2.94
Rot. Bonds4

About (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one

(1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one (PubChem CID 11371553) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one.

Molecular Properties

Compound Name(1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one
PubChem CID11371553
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one
SMILESCO[C@]12OC[C@@H]3CC=C[C@](C)([C@H](CCC4(C)OCCO4)C(C)C1=O)[C@@H]32
InChIInChI=1S/C20H30O5/c1-13-15(7-9-19(3)23-10-11-24-19)18(2)8-5-6-14-12-25-20(22-4,16(14)18)17(13)21/h5,8,13-16H,6-7,9-12H2,1-4H3/t13?,14-,15+,16+,18+,20+/m0/s1
InChIKeyXMSXXLBTTHSXCR-NTNVELIVSA-N
XLogP2.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one?
The IUPAC name of (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one (CID 11371553) is (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one.
What is the SMILES notation for (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one?
The canonical SMILES for (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one is CO[C@]12OC[C@@H]3CC=C[C@](C)([C@H](CCC4(C)OCCO4)C(C)C1=O)[C@@H]32.
What is the InChIKey of (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one?
The InChIKey is XMSXXLBTTHSXCR-NTNVELIVSA-N. The full InChI is InChI=1S/C20H30O5/c1-13-15(7-9-19(3)23-10-11-24-19)18(2)8-5-6-14-12-25-20(22-4,16(14)18)17(13)21/h5,8,13-16H,6-7,9-12H2,1-4H3/t13?,14-,15+,16+,18+,20+/m0/s1.
What are the key properties of (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one?
(1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one has a molecular weight of 350.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,9R,12R)-1-methoxy-8,10-dimethyl-9-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one is sourced from PubChem (CID 11371553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).