[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate

C26H48O6Si2 — CID 10553817

IUPAC[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)O[C@@H]1C
InChIInChI=1S/C26H48O6Si2/c1-13-14-23(27)30-20-15-16-21(31-33(9,10)25(3,4)5)22(17-18-24(28)29-19(20)2)32-34(11,12)26(6,7)8/h13-16,19-22H,17-18H2,1-12H3/b14-13+,16-15+/t19-,20+,21-,22+/m1/s1
InChIKeyOYAOWGGHSQCAIC-ZCHLVJSSSA-N
MW512.84 g/mol
LogP6.54
Rot. Bonds6

About [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate

[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate (PubChem CID 10553817) has the molecular formula C26H48O6Si2 and a molecular weight of 512.84 g/mol. Its IUPAC name is [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
PubChem CID10553817
Molecular FormulaC26H48O6Si2
Molecular Weight512.84 g/mol
Exact Mass512.30
IUPAC Name[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)O[C@@H]1C
InChIInChI=1S/C26H48O6Si2/c1-13-14-23(27)30-20-15-16-21(31-33(9,10)25(3,4)5)22(17-18-24(28)29-19(20)2)32-34(11,12)26(6,7)8/h13-16,19-22H,17-18H2,1-12H3/b14-13+,16-15+/t19-,20+,21-,22+/m1/s1
InChIKeyOYAOWGGHSQCAIC-ZCHLVJSSSA-N
XLogP6.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate with MolForge

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Related Compounds

(2R,3R,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599440
Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10599439
(2R,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-propyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 57326434
(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
CID 135027952
[(E,2R,3S,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
CID 154708344
[(E,2R,3S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-3-yl] (E)-but-2-enoate
CID 154709333
1-O-methyl 4-O-[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexyl] (E)-but-2-enedioate
CID 90215246
(3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one
CID 139806124
(2S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,5S)-5-(triethylsilyloxymethyl)oxolan-2-yl]non-4-enyl]-2-methyl-2H-furan-5-one
CID 10578910
methyl (3S,4S,5R,6R)-6-methoxy-3,4,5-tris(triethylsilyloxy)cyclohexene-1-carboxylate
CID 10962757
methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate
CID 10971680

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
The IUPAC name of [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate (CID 10553817) is [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate.
What is the SMILES notation for [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
The canonical SMILES for [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H]1/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)O[C@@H]1C.
What is the InChIKey of [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
The InChIKey is OYAOWGGHSQCAIC-ZCHLVJSSSA-N. The full InChI is InChI=1S/C26H48O6Si2/c1-13-14-23(27)30-20-15-16-21(31-33(9,10)25(3,4)5)22(17-18-24(28)29-19(20)2)32-34(11,12)26(6,7)8/h13-16,19-22H,17-18H2,1-12H3/b14-13+,16-15+/t19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
[(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate has a molecular weight of 512.84 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 10553817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).