1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one

C19H34O4Si — CID 102587273

IUPAC1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](CC=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-10-12-14(20)16-17(22-19(6,7)21-16)15(13-11-2)23-24(8,9)18(3,4)5/h10-11,15-17H,1-2,12-13H2,3-9H3/t15-,16+,17-/m0/s1
InChIKeyVAWJVZCBHIHVSC-BBWFWOEESA-N
MW354.56 g/mol
LogP4.62
Rot. Bonds8

About 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one

1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one (PubChem CID 102587273) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
PubChem CID102587273
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](CC=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-10-12-14(20)16-17(22-19(6,7)21-16)15(13-11-2)23-24(8,9)18(3,4)5/h10-11,15-17H,1-2,12-13H2,3-9H3/t15-,16+,17-/m0/s1
InChIKeyVAWJVZCBHIHVSC-BBWFWOEESA-N
XLogP4.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102587269
(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one
CID 102587272
(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-4-one
CID 102587274
(3aR,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-4-one
CID 139262759
(4R,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10969943
1-[(4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 161509452
(1R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-one
CID 10736878
(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one
CID 11165906
methyl (4S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11256445
1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one
CID 11611003
(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxynon-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11731772
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]octadec-5-en-1-one
CID 56590641

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
The IUPAC name of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one (CID 102587273) is 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
The canonical SMILES for 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one is C=CCC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](CC=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
The InChIKey is VAWJVZCBHIHVSC-BBWFWOEESA-N. The full InChI is InChI=1S/C19H34O4Si/c1-10-12-14(20)16-17(22-19(6,7)21-16)15(13-11-2)23-24(8,9)18(3,4)5/h10-11,15-17H,1-2,12-13H2,3-9H3/t15-,16+,17-/m0/s1.
What are the key properties of 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one?
1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one has a molecular weight of 354.56 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one is sourced from PubChem (CID 102587273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).