(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one

C22H36O4Si — CID 11361365

IUPAC(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](CCOCc2ccccc2)OC(=O)[C@@H]1C
InChIInChI=1S/C22H36O4Si/c1-6-27(7-2,8-3)26-21-17(4)20(25-22(23)18(21)5)14-15-24-16-19-12-10-9-11-13-19/h9-13,17-18,20-21H,6-8,14-16H2,1-5H3/t17-,18+,20-,21-/m0/s1
InChIKeyFSTUKCORGGAEAJ-YHELAOLJSA-N
MW392.61 g/mol
LogP5.18
Rot. Bonds10

About (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one

(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one (PubChem CID 11361365) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
PubChem CID11361365
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Name(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](CCOCc2ccccc2)OC(=O)[C@@H]1C
InChIInChI=1S/C22H36O4Si/c1-6-27(7-2,8-3)26-21-17(4)20(25-22(23)18(21)5)14-15-24-16-19-12-10-9-11-13-19/h9-13,17-18,20-21H,6-8,14-16H2,1-5H3/t17-,18+,20-,21-/m0/s1
InChIKeyFSTUKCORGGAEAJ-YHELAOLJSA-N
XLogP5.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one with MolForge

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Related Compounds

(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
CID 134866923
triethyl-[(3S,4S,5R,6S)-5-methyl-2-methylidene-6-(2-phenylmethoxyethyl)-3-triethylsilyloxyoxan-4-yl]oxysilane
CID 46209621
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 154697506
triethyl-[[(2R,3S,4S)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]silane
CID 134883116
(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
CID 122688447
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
CID 123693532
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184369
(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481806
(3R,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481651

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one?
The IUPAC name of (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one (CID 11361365) is (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one.
What is the SMILES notation for (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one?
The canonical SMILES for (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@H](CCOCc2ccccc2)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one?
The InChIKey is FSTUKCORGGAEAJ-YHELAOLJSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-6-27(7-2,8-3)26-21-17(4)20(25-22(23)18(21)5)14-15-24-16-19-12-10-9-11-13-19/h9-13,17-18,20-21H,6-8,14-16H2,1-5H3/t17-,18+,20-,21-/m0/s1.
What are the key properties of (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one?
(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one has a molecular weight of 392.61 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one is sourced from PubChem (CID 11361365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).