(1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one

C22H36O4Si — CID 134841568

IUPAC(1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC=C[C@@H]1CO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@H]2C3
InChIInChI=1S/C22H36O4Si/c1-20(2,3)27(5,6)26-18-10-8-7-9-15(18)14-24-22-16-11-12-21(22,4)25-19(23)17(22)13-16/h7,9,15-18H,8,10-14H2,1-6H3/t15-,16-,17-,18-,21-,22+/m1/s1
InChIKeyNLFWNXLKECHHEI-MEILYROSSA-N
MW392.61 g/mol
LogP4.84
Rot. Bonds5

About (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one

(1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (PubChem CID 134841568) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.

Molecular Properties

Compound Name(1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
PubChem CID134841568
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Name(1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC=C[C@@H]1CO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@H]2C3
InChIInChI=1S/C22H36O4Si/c1-20(2,3)27(5,6)26-18-10-8-7-9-15(18)14-24-22-16-11-12-21(22,4)25-19(23)17(22)13-16/h7,9,15-18H,8,10-14H2,1-6H3/t15-,16-,17-,18-,21-,22+/m1/s1
InChIKeyNLFWNXLKECHHEI-MEILYROSSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one 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

ethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841528
ethyl (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841529
(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841567
(3aR,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57692822
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68217640
(3aR,4R,5R,6aS)-5-(tert-butyldimethylsilyloxy)-4-(oct-1-enyl)hexahydro-2H-cyclopenta[b]furan-2-one
CID 68733852
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68935075
methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70524788
methyl (3R,3aS,5S,6aR)-3-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70560642
(3aR,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71013314
(3aR,4R,5R,6aS)-4-[(E)-oct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71178494
5-[Tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 76594859

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The IUPAC name of (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (CID 134841568) is (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.
What is the SMILES notation for (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The canonical SMILES for (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC=C[C@@H]1CO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@H]2C3.
What is the InChIKey of (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The InChIKey is NLFWNXLKECHHEI-MEILYROSSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-20(2,3)27(5,6)26-18-10-8-7-9-15(18)14-24-22-16-11-12-21(22,4)25-19(23)17(22)13-16/h7,9,15-18H,8,10-14H2,1-6H3/t15-,16-,17-,18-,21-,22+/m1/s1.
What are the key properties of (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
(1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one has a molecular weight of 392.61 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is sourced from PubChem (CID 134841568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).