(E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one

C28H41NO3Si — CID 44632350

IUPAC(E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one
SMILESC/C=C/C(=O)C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H41NO3Si/c1-7-14-25(30)19-27(31)26(22-32-33(5,6)28(2,3)4)29(20-23-15-10-8-11-16-23)21-24-17-12-9-13-18-24/h7-18,26-27,31H,19-22H2,1-6H3/b14-7+/t26-,27+/m1/s1
InChIKeyUBRCPBQQRREGEE-LDENZZFPSA-N
MW467.73 g/mol
LogP5.98
Rot. Bonds12

About (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one

(E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one (PubChem CID 44632350) has the molecular formula C28H41NO3Si and a molecular weight of 467.73 g/mol. Its IUPAC name is (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one.

Molecular Properties

Compound Name(E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one
PubChem CID44632350
Molecular FormulaC28H41NO3Si
Molecular Weight467.73 g/mol
Exact Mass467.29
IUPAC Name(E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one
SMILESC/C=C/C(=O)C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H41NO3Si/c1-7-14-25(30)19-27(31)26(22-32-33(5,6)28(2,3)4)29(20-23-15-10-8-11-16-23)21-24-17-12-9-13-18-24/h7-18,26-27,31H,19-22H2,1-6H3/b14-7+/t26-,27+/m1/s1
InChIKeyUBRCPBQQRREGEE-LDENZZFPSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.73
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanal
CID 10872677
prop-2-enyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanoate
CID 11212824
(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal
CID 11180121
benzyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-yl]carbamate
CID 174054099
methyl (2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-[dimethyl(phenyl)silyl]butanoate
CID 164673972
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
[(2S,4R,5R,6S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(dibenzylamino)-5-hydroxy-3-oxo-7-phenylheptan-2-yl] benzoate
CID 66559471
methyl (2R)-2-[benzyl-[(E)-4-chloro-3-methylbut-2-enyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 23583351
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)pentan-1-ol
CID 15420140
ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134847688

Frequently Asked Questions

What is the IUPAC name of (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one?
The IUPAC name of (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one (CID 44632350) is (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one.
What is the SMILES notation for (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one?
The canonical SMILES for (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one is C/C=C/C(=O)C[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one?
The InChIKey is UBRCPBQQRREGEE-LDENZZFPSA-N. The full InChI is InChI=1S/C28H41NO3Si/c1-7-14-25(30)19-27(31)26(22-32-33(5,6)28(2,3)4)29(20-23-15-10-8-11-16-23)21-24-17-12-9-13-18-24/h7-18,26-27,31H,19-22H2,1-6H3/b14-7+/t26-,27+/m1/s1.
What are the key properties of (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one?
(E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one has a molecular weight of 467.73 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(dibenzylamino)-6-hydroxyoct-2-en-4-one is sourced from PubChem (CID 44632350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).