1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one

C19H36O3Si — CID 24881633

IUPAC1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1O[C@@H](C=C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C19H36O3Si/c1-13(2)10-16-12-18(22-23(8,9)19(5,6)7)15(4)17(21-16)11-14(3)20/h10,15-18H,11-12H2,1-9H3/t15-,16-,17+,18+/m0/s1
InChIKeyLOKUTSZQXSREEE-WNRNVDISSA-N
MW340.58 g/mol
LogP5.12
Rot. Bonds5

About 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one

1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one (PubChem CID 24881633) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one
PubChem CID24881633
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1O[C@@H](C=C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C19H36O3Si/c1-13(2)10-16-12-18(22-23(8,9)19(5,6)7)15(4)17(21-16)11-14(3)20/h10,15-18H,11-12H2,1-9H3/t15-,16-,17+,18+/m0/s1
InChIKeyLOKUTSZQXSREEE-WNRNVDISSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
CID 11433508
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
2-[(2R,3S,6S)-3-methyl-6-[(E,2S)-6-methyl-2-tri(propan-2-yl)silyloxyhept-3-enyl]oxan-2-yl]acetaldehyde
CID 16742608
(2R,6R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-(2-methylprop-1-enyl)oxan-4-one
CID 49831517
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
(3R,4S)-5-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]-4-hydroxy-3-methylpentan-2-one
CID 134957305
2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde
CID 162397870
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
CID 10915231
(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
CID 59015196
(3R,4S,5S,6S)-6-[(Z)-but-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
CID 59891837
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(Z)-prop-1-enyl]oxan-2-one
CID 59891839
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 59891874

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one (CID 24881633) is 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one is CC(=O)C[C@H]1O[C@@H](C=C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one?
The InChIKey is LOKUTSZQXSREEE-WNRNVDISSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-13(2)10-16-12-18(22-23(8,9)19(5,6)7)15(4)17(21-16)11-14(3)20/h10,15-18H,11-12H2,1-9H3/t15-,16-,17+,18+/m0/s1.
What are the key properties of 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one?
1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one has a molecular weight of 340.58 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one is sourced from PubChem (CID 24881633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).