[(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate

C22H30O6 — CID 163040635

IUPAC[(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@]3(CCC4=CCOC4=O)C(=O)O[C@]2(CC[C@H]3C)C1(C)C
InChIInChI=1S/C22H30O6/c1-13-7-11-22-16(5-6-17(20(22,3)4)27-14(2)23)21(13,19(25)28-22)10-8-15-9-12-26-18(15)24/h9,13,16-17H,5-8,10-12H2,1-4H3/t13-,16-,17-,21-,22+/m1/s1
InChIKeyZEXXSAAZIFOGPU-DPMXDKJQSA-N
MW390.48 g/mol
LogP3.33
Rot. Bonds4

About [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate

[(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate (PubChem CID 163040635) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate
PubChem CID163040635
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@]3(CCC4=CCOC4=O)C(=O)O[C@]2(CC[C@H]3C)C1(C)C
InChIInChI=1S/C22H30O6/c1-13-7-11-22-16(5-6-17(20(22,3)4)27-14(2)23)21(13,19(25)28-22)10-8-15-9-12-26-18(15)24/h9,13,16-17H,5-8,10-12H2,1-4H3/t13-,16-,17-,21-,22+/m1/s1
InChIKeyZEXXSAAZIFOGPU-DPMXDKJQSA-N
XLogP3.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 71492248
4-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 171117854
4-[2-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162843032
3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate
CID 135038537
2,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 163006416
4-[2-[(1S,2R,4aR,6R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 51683887
4-[2-[(1R,2S,4aR,6S,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 38362716
(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 23253114
methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71731348
8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 72776746
(4aS,5R,6S,8aR)-6-(hydroxymethyl)-5,8a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162882038
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate?
The IUPAC name of [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate (CID 163040635) is [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate.
What is the SMILES notation for [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate?
The canonical SMILES for [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2[C@]3(CCC4=CCOC4=O)C(=O)O[C@]2(CC[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate?
The InChIKey is ZEXXSAAZIFOGPU-DPMXDKJQSA-N. The full InChI is InChI=1S/C22H30O6/c1-13-7-11-22-16(5-6-17(20(22,3)4)27-14(2)23)21(13,19(25)28-22)10-8-15-9-12-26-18(15)24/h9,13,16-17H,5-8,10-12H2,1-4H3/t13-,16-,17-,21-,22+/m1/s1.
What are the key properties of [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate?
[(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate is sourced from PubChem (CID 163040635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).