[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate

C20H34O7Si — CID 102511858

IUPAC[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2([Si](C)(C)C)O[C@@H]3COC(=O)O[C@@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C20H34O7Si/c1-13(21)24-14-9-11-20(28(5,6)7)15(25-18(14,2)3)8-10-19(4)16(26-20)12-23-17(22)27-19/h14-16H,8-12H2,1-7H3/t14-,15-,16-,19+,20-/m1/s1
InChIKeyQMSGTGDYLXFHDG-DSVUEQLOSA-N
MW414.57 g/mol
LogP3.60
Rot. Bonds2

About [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate

[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate (PubChem CID 102511858) has the molecular formula C20H34O7Si and a molecular weight of 414.57 g/mol. Its IUPAC name is [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
PubChem CID102511858
Molecular FormulaC20H34O7Si
Molecular Weight414.57 g/mol
Exact Mass414.21
IUPAC Name[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2([Si](C)(C)C)O[C@@H]3COC(=O)O[C@@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C20H34O7Si/c1-13(21)24-14-9-11-20(28(5,6)7)15(25-18(14,2)3)8-10-19(4)16(26-20)12-23-17(22)27-19/h14-16H,8-12H2,1-7H3/t14-,15-,16-,19+,20-/m1/s1
InChIKeyQMSGTGDYLXFHDG-DSVUEQLOSA-N
XLogP3.60
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-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

[(1S,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511861
[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
CID 134865621
[(2R,4R,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
CID 11598781
[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate
CID 60092395
ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate
CID 90759063
[6,7-Diacetyloxy-2-[2-[decyl(dimethyl)silyl]ethoxy]-2-methyl-1,3,9-trioxaspiro[4.5]decan-8-yl]methyl acetate
CID 173702202
(6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl) acetate
CID 5255956
[(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate
CID 101085323
[(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate
CID 101382083
[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,7-dimethyloxepan-3-yl] acetate
CID 101505908
[(1S,3R,8R,11R,14R)-1,13,13-trimethyl-6-oxo-8-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511852
[(1R,3R,6R,9S,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
CID 102511856

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
The IUPAC name of [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate (CID 102511858) is [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate.
What is the SMILES notation for [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
The canonical SMILES for [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate is CC(=O)O[C@@H]1CC[C@]2([Si](C)(C)C)O[C@@H]3COC(=O)O[C@@]3(C)CC[C@H]2OC1(C)C.
What is the InChIKey of [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
The InChIKey is QMSGTGDYLXFHDG-DSVUEQLOSA-N. The full InChI is InChI=1S/C20H34O7Si/c1-13(21)24-14-9-11-20(28(5,6)7)15(25-18(14,2)3)8-10-19(4)16(26-20)12-23-17(22)27-19/h14-16H,8-12H2,1-7H3/t14-,15-,16-,19+,20-/m1/s1.
What are the key properties of [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate has a molecular weight of 414.57 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate is sourced from PubChem (CID 102511858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).