[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate

C19H30O4 — CID 142122560

IUPAC[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate
SMILESCCO[C@H]1C=C(COC(C)=O)[C@@]23C[C@@H](CC[C@]2(C)C1)C(C)(C)O3
InChIInChI=1S/C19H30O4/c1-6-21-16-9-15(12-22-13(2)20)19-10-14(17(3,4)23-19)7-8-18(19,5)11-16/h9,14,16H,6-8,10-12H2,1-5H3/t14-,16+,18-,19+/m1/s1
InChIKeyMHANPIMPKKQVJG-HYEGPXJVSA-N
MW322.45 g/mol
LogP3.64
Rot. Bonds4

About [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate

[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate (PubChem CID 142122560) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate
PubChem CID142122560
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate
SMILESCCO[C@H]1C=C(COC(C)=O)[C@@]23C[C@@H](CC[C@]2(C)C1)C(C)(C)O3
InChIInChI=1S/C19H30O4/c1-6-21-16-9-15(12-22-13(2)20)19-10-14(17(3,4)23-19)7-8-18(19,5)11-16/h9,14,16H,6-8,10-12H2,1-5H3/t14-,16+,18-,19+/m1/s1
InChIKeyMHANPIMPKKQVJG-HYEGPXJVSA-N
XLogP3.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[(6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methoxy]oxan-4-yl] acetate
CID 10187584
(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 12039329
[(6R)-6,10,10-trimethyl-4-prop-2-enyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methanol
CID 142113467
4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol
CID 68573273
(1R,6S,9R)-6,10,10-trimethyl-2-(3-methylbutyl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
CID 15512991
(1R,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
CID 5320214
(4R,6R)-4-butyl-2-(hydroxymethyl)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-ol
CID 142113536
[(1S,5R,6R,9S)-2,6,10,10-tetramethyl-4,7-dioxo-11-oxatricyclo[7.2.1.01,6]dodec-2-en-5-yl] acetate
CID 15517958
2-[(2R,4aR)-8,8-dibutyl-4a-methyl-2,3,4,5-tetrahydronaphthalen-2-yl]propan-2-ol;(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 161444307
(1R,6R,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-3,4,4-triol
CID 163640633
methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
CID 132575869
ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate
CID 168897177

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate?
The IUPAC name of [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate (CID 142122560) is [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate.
What is the SMILES notation for [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate?
The canonical SMILES for [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate is CCO[C@H]1C=C(COC(C)=O)[C@@]23C[C@@H](CC[C@]2(C)C1)C(C)(C)O3.
What is the InChIKey of [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate?
The InChIKey is MHANPIMPKKQVJG-HYEGPXJVSA-N. The full InChI is InChI=1S/C19H30O4/c1-6-21-16-9-15(12-22-13(2)20)19-10-14(17(3,4)23-19)7-8-18(19,5)11-16/h9,14,16H,6-8,10-12H2,1-5H3/t14-,16+,18-,19+/m1/s1.
What are the key properties of [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate?
[(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate has a molecular weight of 322.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6R,9R)-4-ethoxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methyl acetate is sourced from PubChem (CID 142122560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).