(1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione

C24H40O6Si — CID 177452754

IUPAC(1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
SMILESCC(=O)[C@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]21C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]3C
InChIInChI=1S/C24H40O6Si/c1-14(2)31(15(3)4,16(5)6)30-19-10-24-22(9,18(8)25)13-28-20(26)11-23(24,17(19)7)12-21(27)29-24/h14-17,19H,10-13H2,1-9H3/t17-,19-,22+,23-,24-/m1/s1
InChIKeyIGXAHDWGEPEDOZ-PCRSXPRCSA-N
MW452.66 g/mol
LogP4.80
Rot. Bonds6

About (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione

(1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione (PubChem CID 177452754) has the molecular formula C24H40O6Si and a molecular weight of 452.66 g/mol. Its IUPAC name is (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione.

Molecular Properties

Compound Name(1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
PubChem CID177452754
Molecular FormulaC24H40O6Si
Molecular Weight452.66 g/mol
Exact Mass452.26
IUPAC Name(1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
SMILESCC(=O)[C@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]21C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]3C
InChIInChI=1S/C24H40O6Si/c1-14(2)31(15(3)4,16(5)6)30-19-10-24-22(9,18(8)25)13-28-20(26)11-23(24,17(19)7)12-21(27)29-24/h14-17,19H,10-13H2,1-9H3/t17-,19-,22+,23-,24-/m1/s1
InChIKeyIGXAHDWGEPEDOZ-PCRSXPRCSA-N
XLogP4.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione with MolForge

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Related Compounds

(1R,5S,8R,9S)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 25243171
(1R,6S,7S,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
CID 11781425
methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate
CID 10938846
diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
CID 11305264
hexahydro-5-[[(1,1-dimethylethyl)dimethylsilyl]-oxy]-4-[3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]octyl)-2H-cyclopenta[b]furan-2-one
CID 13753822
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57206954
6-Acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
CID 73098561
dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate
CID 11135032
ethyl 3-butoxy-8a-trimethylsilyloxy-2,3,3a,4,5,6,7,8-octahydro-1H-azulene-1-carboxylate
CID 15678447
9-Acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 74412942
diethyl (1R,5R,7S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
CID 101134005
(1S,6S,7R,11S,12R)-6-acetyl-12-hydroxy-6,11-dimethyl-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
CID 101578691

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione?
The IUPAC name of (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione (CID 177452754) is (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione.
What is the SMILES notation for (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione?
The canonical SMILES for (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione is CC(=O)[C@]1(C)COC(=O)C[C@]23CC(=O)O[C@@]21C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]3C.
What is the InChIKey of (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione?
The InChIKey is IGXAHDWGEPEDOZ-PCRSXPRCSA-N. The full InChI is InChI=1S/C24H40O6Si/c1-14(2)31(15(3)4,16(5)6)30-19-10-24-22(9,18(8)25)13-28-20(26)11-23(24,17(19)7)12-21(27)29-24/h14-17,19H,10-13H2,1-9H3/t17-,19-,22+,23-,24-/m1/s1.
What are the key properties of (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione?
(1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione has a molecular weight of 452.66 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione is sourced from PubChem (CID 177452754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).