(3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one

C16H27NO4Si — CID 177424845

IUPAC(3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one
SMILESC=C[C@@H]1[C@@H]([C@H](C=C)O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]1/C=N/O
InChIInChI=1S/C16H27NO4Si/c1-8-11-13(10-17-19)20-15(18)14(11)12(9-2)21-22(6,7)16(3,4)5/h8-14,19H,1-2H2,3-7H3/b17-10+/t11-,12-,13-,14-/m0/s1
InChIKeyGOIIHUOOXPXLSA-CGQAGYHVSA-N
MW325.48 g/mol
LogP3.37
Rot. Bonds6

About (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one

(3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one (PubChem CID 177424845) has the molecular formula C16H27NO4Si and a molecular weight of 325.48 g/mol. Its IUPAC name is (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one
PubChem CID177424845
Molecular FormulaC16H27NO4Si
Molecular Weight325.48 g/mol
Exact Mass325.17
IUPAC Name(3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one
SMILESC=C[C@@H]1[C@@H]([C@H](C=C)O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]1/C=N/O
InChIInChI=1S/C16H27NO4Si/c1-8-11-13(10-17-19)20-15(18)14(11)12(9-2)21-22(6,7)16(3,4)5/h8-14,19H,1-2H2,3-7H3/b17-10+/t11-,12-,13-,14-/m0/s1
InChIKeyGOIIHUOOXPXLSA-CGQAGYHVSA-N
XLogP3.37
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(2S,3S,4R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol
CID 11472865
1-[(2R,3S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-hydroxy-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 11301397
(1R,3'S,4R,5S)-3'-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one
CID 101461673
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-ol
CID 53381041
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
CID 156755177
[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 10709515
(NE)-N-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-prop-2-enylhex-5-enylidene]hydroxylamine
CID 11796022
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102411898
tert-butyl-(4,4-dimethylpent-1-en-3-yloxy)-dimethylsilane
CID 14644027
[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 71559955

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one (CID 177424845) is (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one is C=C[C@@H]1[C@@H]([C@H](C=C)O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]1/C=N/O.
What is the InChIKey of (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one?
The InChIKey is GOIIHUOOXPXLSA-CGQAGYHVSA-N. The full InChI is InChI=1S/C16H27NO4Si/c1-8-11-13(10-17-19)20-15(18)14(11)12(9-2)21-22(6,7)16(3,4)5/h8-14,19H,1-2H2,3-7H3/b17-10+/t11-,12-,13-,14-/m0/s1.
What are the key properties of (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one?
(3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one has a molecular weight of 325.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-4-ethenyl-5-[(E)-hydroxyiminomethyl]oxolan-2-one is sourced from PubChem (CID 177424845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).