(1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one

C23H42O5Si — CID 135068618

IUPAC(1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)O[C@H]3CCC(=O)O[C@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C23H42O5Si/c1-8-29(9-2,10-3)28-17-13-15-22(6)19(25-21(17,4)5)14-16-23(7)18(26-22)11-12-20(24)27-23/h17-19H,8-16H2,1-7H3/t17-,18+,19-,22+,23-/m1/s1
InChIKeyWJXSYBKQBKVIRN-KNEUARKQSA-N
MW426.67 g/mol
LogP5.37
Rot. Bonds5

About (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one

(1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one (PubChem CID 135068618) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
PubChem CID135068618
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Name(1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)O[C@H]3CCC(=O)O[C@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C23H42O5Si/c1-8-29(9-2,10-3)28-17-13-15-22(6)19(25-21(17,4)5)14-16-23(7)18(26-22)11-12-20(24)27-23/h17-19H,8-16H2,1-7H3/t17-,18+,19-,22+,23-/m1/s1
InChIKeyWJXSYBKQBKVIRN-KNEUARKQSA-N
XLogP5.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one with MolForge

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Related Compounds

(5S)-5-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-5-methyloxolan-2-one
CID 11013732
methyl (3R)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383532
methyl (3S)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylbutanoate
CID 101383533
methyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 101383534
methyl (3S)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 135001185
(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
CID 135025771
(3S)-3-[(2S,3S,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]butanoic acid
CID 157339137
[(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate
CID 10858548
butyl (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 10937200
(1R,3S,8R,11S,13R,15S,16R,18S)-15-[tert-butyl(dimethyl)silyl]oxy-3,16-dimethyl-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-6-one
CID 11212852
methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate
CID 11828903
(1R,5S,6S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.2.2]nonan-3-one
CID 23584513

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one?
The IUPAC name of (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one (CID 135068618) is (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one.
What is the SMILES notation for (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one?
The canonical SMILES for (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one is CC[Si](CC)(CC)O[C@@H]1CC[C@]2(C)O[C@H]3CCC(=O)O[C@]3(C)CC[C@H]2OC1(C)C.
What is the InChIKey of (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one?
The InChIKey is WJXSYBKQBKVIRN-KNEUARKQSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-8-29(9-2,10-3)28-17-13-15-22(6)19(25-21(17,4)5)14-16-23(7)18(26-22)11-12-20(24)27-23/h17-19H,8-16H2,1-7H3/t17-,18+,19-,22+,23-/m1/s1.
What are the key properties of (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one?
(1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one has a molecular weight of 426.67 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one is sourced from PubChem (CID 135068618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).