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

C21H32O4 — CID 163078952

IUPAC(1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
SMILESCO[C@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CC[C@@H]1[C@H]32
InChIInChI=1S/C21H32O4/c1-12-15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24-17(12)22)25-18(13)23-5/h12-13,16,18-19H,6-11H2,1-5H3/t12-,13-,16-,18+,19-,21+/m1/s1
InChIKeyWUMDTWIDBHUJRI-KIEVKPGRSA-N
MW348.48 g/mol
LogP4.44
Rot. Bonds2

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

(1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one (PubChem CID 163078952) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one.

Molecular Properties

Compound Name(1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
PubChem CID163078952
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
SMILESCO[C@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CC[C@@H]1[C@H]32
InChIInChI=1S/C21H32O4/c1-12-15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24-17(12)22)25-18(13)23-5/h12-13,16,18-19H,6-11H2,1-5H3/t12-,13-,16-,18+,19-,21+/m1/s1
InChIKeyWUMDTWIDBHUJRI-KIEVKPGRSA-N
XLogP4.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-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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Related Compounds

Tetrahydroaplysulphurin-1
CID 23247763
[(1S,3S,9R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodeca-4,6-dien-3-yl] acetate
CID 156020198
(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 10313837
Aplysulphurin 1
CID 44584597
[3-Oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 14164287
(1S,4S,9R,12S)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 101590143
(1S,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 163045430
methyl (2R)-2-[(3R,3aR,7aR)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]propanoate
CID 10090191
(2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid
CID 10383259
(2R)-2-[(3R,3aR,7aR)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]propanoic acid
CID 12085496
(1S,3R,4R,9R,12R)-3-hydroxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 14759833
methyl (2R)-2-[(3aR,7aR)-3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3a,6,7,7a-tetrahydro-1H-2-benzofuran-4-yl]propanoate
CID 12144852

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The IUPAC name of (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one (CID 163078952) is (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-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 (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The canonical SMILES for (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one is CO[C@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CC[C@@H]1[C@H]32.
What is the InChIKey of (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
The InChIKey is WUMDTWIDBHUJRI-KIEVKPGRSA-N. The full InChI is InChI=1S/C21H32O4/c1-12-15-14(21(4)10-6-9-20(2,3)11-21)8-7-13-16(15)19(24-17(12)22)25-18(13)23-5/h12-13,16,18-19H,6-11H2,1-5H3/t12-,13-,16-,18+,19-,21+/m1/s1.
What are the key properties of (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one?
(1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one has a molecular weight of 348.48 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,9R,12R)-3-methoxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one is sourced from PubChem (CID 163078952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).