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

C17H32O3Si — CID 91504344

IUPAC(3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
SMILESCCC=C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C17H32O3Si/c1-9-10-11-14-12(2)15(13(3)16(18)19-14)20-21(7,8)17(4,5)6/h10-15H,9H2,1-8H3/t12-,13+,14-,15-/m0/s1
InChIKeyIVJXITAILNUALH-XGUBFFRZSA-N
MW312.53 g/mol
LogP4.54
Rot. Bonds4

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

(3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one (PubChem CID 91504344) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
PubChem CID91504344
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
SMILESCCC=C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C17H32O3Si/c1-9-10-11-14-12(2)15(13(3)16(18)19-14)20-21(7,8)17(4,5)6/h10-15H,9H2,1-8H3/t12-,13+,14-,15-/m0/s1
InChIKeyIVJXITAILNUALH-XGUBFFRZSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.54
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,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
methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 134889758
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 134922655
[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
1-[(4S,6R)-6-[(E,3S,4S)-3,5-dimethyl-4-trimethylsilyloxyhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-2-one
CID 134939871
(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,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
CID 59891852
(3R,4R,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
CID 59891929

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one (CID 91504344) is (3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one is CCC=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,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?
The InChIKey is IVJXITAILNUALH-XGUBFFRZSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-9-10-11-14-12(2)15(13(3)16(18)19-14)20-21(7,8)17(4,5)6/h10-15H,9H2,1-8H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?
(3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one has a molecular weight of 312.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-6-but-1-enyl-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one is sourced from PubChem (CID 91504344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).