(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one

C16H30O3Si — CID 59891943

IUPAC(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C16H30O3Si/c1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6/h9-14H,1-8H3/b10-9+/t11-,12+,13+,14-/m0/s1
InChIKeyLAONUURHRWNFFG-YCLDAYIBSA-N
MW298.50 g/mol
LogP4.15
Rot. Bonds3

About (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one

(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one (PubChem CID 59891943) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
PubChem CID59891943
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C16H30O3Si/c1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6/h9-14H,1-8H3/b10-9+/t11-,12+,13+,14-/m0/s1
InChIKeyLAONUURHRWNFFG-YCLDAYIBSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.15
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

4-Hydroxy-3,5-dimethyl-6-(3-methylpent-1-enyl)oxan-2-one
CID 76418366
CID 101542392
CID 101542392
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
1-[(1R,2R,4R,5S)-2,4-dimethyl-3-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]propan-2-one
CID 134879242
methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 134889758
[tert-butyl(dimethyl)silyl] 2-[(2S,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134930555
[tert-butyl(dimethyl)silyl] 2-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931472
[tert-butyl(dimethyl)silyl] 2-[(2R,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931795
methyl (1R,2R)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134980044
methyl (1R,2S)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134991352
(6R)-6-[(E)-but-1-enyl]-5-[(Z)-but-2-enyl]-4-hydroxyoxan-2-one
CID 58954449
(3R,4S,5S,6S)-6-[(Z)-but-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
CID 59891837

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one?
The IUPAC name of (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one (CID 59891943) is (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one.
What is the SMILES notation for (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one?
The canonical SMILES for (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one is C/C=C/[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one?
The InChIKey is LAONUURHRWNFFG-YCLDAYIBSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6/h9-14H,1-8H3/b10-9+/t11-,12+,13+,14-/m0/s1.
What are the key properties of (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one?
(3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one has a molecular weight of 298.50 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one is sourced from PubChem (CID 59891943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).