(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

C20H30O4 — CID 14759833

IUPAC(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
SMILESC[C@H]1C(=O)O[C@@H]2O[C@@H](O)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23
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/t11-,12-,15-,17-,18-,20+/m1/s1
InChIKeyHSDXELNXVWXRNR-WKJADEAWSA-N
MW334.46 g/mol
LogP3.78
Rot. Bonds1

About (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

(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 (PubChem CID 14759833) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14759833
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(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
SMILESC[C@H]1C(=O)O[C@@H]2O[C@@H](O)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23
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/t11-,12-,15-,17-,18-,20+/m1/s1
InChIKeyHSDXELNXVWXRNR-WKJADEAWSA-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'}

Analyze (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 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
(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,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
9-Methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 14759830
(3S,4R,9R,12R)-3,9-dimethyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 118857879

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)O[C@@H]2O[C@@H](O)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23.
What is the InChIKey of (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?
The InChIKey is HSDXELNXVWXRNR-WKJADEAWSA-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/t11-,12-,15-,17-,18-,20+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 14759833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).