(E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide

C39H55NO4Si — CID 16756479

IUPAC(E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide
SMILESCO[C@@H]([C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)/C=C(\C)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C39H55NO4Si/c1-28(27-30(3)38(42)40(9)31(4)36(41)33-20-14-11-15-21-33)26-29(2)37(43-10)32(5)44-45(39(6,7)8,34-22-16-12-17-23-34)35-24-18-13-19-25-35/h11-26,29-32,36-37,41H,27H2,1-10H3/b28-26+/t29-,30-,31-,32-,36+,37+/m0/s1
InChIKeyAWFOYJIBOLGJRQ-UEJKPTTNSA-N
MW629.96 g/mol
LogP7.16
Rot. Bonds14

About (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide

(E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide (PubChem CID 16756479) has the molecular formula C39H55NO4Si and a molecular weight of 629.96 g/mol. Its IUPAC name is (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide.

Molecular Properties

Compound Name(E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide
PubChem CID16756479
Molecular FormulaC39H55NO4Si
Molecular Weight629.96 g/mol
Exact Mass629.39
IUPAC Name(E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide
SMILESCO[C@@H]([C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)/C=C(\C)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C39H55NO4Si/c1-28(27-30(3)38(42)40(9)31(4)36(41)33-20-14-11-15-21-33)26-29(2)37(43-10)32(5)44-45(39(6,7)8,34-22-16-12-17-23-34)35-24-18-13-19-25-35/h11-26,29-32,36-37,41H,27H2,1-10H3/b28-26+/t29-,30-,31-,32-,36+,37+/m0/s1
InChIKeyAWFOYJIBOLGJRQ-UEJKPTTNSA-N
XLogP7.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.96
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide with MolForge

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Related Compounds

tert-butyl-[(2S,3R,4S,5E,8S,9E)-10-iodo-3-methoxy-4,6,8-trimethyldeca-5,9-dien-2-yl]oxy-diphenylsilane
CID 16756481
(1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-2-methyl-1-phenylpentan-3-one
CID 101072666
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867302
(2R)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867301
methyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12S)-12-[tert-butyl(diphenyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 134940435
2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropylidene]propane-1,3-diol
CID 102368876
(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid
CID 16726667
(2S)-2-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpent-4-enamide
CID 140928745
(2R)-2-amino-3-[dimethyl(phenyl)silyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylpropanamide
CID 2755269
(E,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-en-1-ol
CID 134941259
(3S)-N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-3-(dibenzylamino)-N-methylbutanamide
CID 11607153
methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate
CID 12025473

Frequently Asked Questions

What is the IUPAC name of (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide?
The IUPAC name of (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide (CID 16756479) is (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide.
What is the SMILES notation for (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide?
The canonical SMILES for (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide is CO[C@@H]([C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)/C=C(\C)C[C@H](C)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide?
The InChIKey is AWFOYJIBOLGJRQ-UEJKPTTNSA-N. The full InChI is InChI=1S/C39H55NO4Si/c1-28(27-30(3)38(42)40(9)31(4)36(41)33-20-14-11-15-21-33)26-29(2)37(43-10)32(5)44-45(39(6,7)8,34-22-16-12-17-23-34)35-24-18-13-19-25-35/h11-26,29-32,36-37,41H,27H2,1-10H3/b28-26+/t29-,30-,31-,32-,36+,37+/m0/s1.
What are the key properties of (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide?
(E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide has a molecular weight of 629.96 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6S,7R,8S)-8-[tert-butyl(diphenyl)silyl]oxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-7-methoxy-N,2,4,6-tetramethylnon-4-enamide is sourced from PubChem (CID 16756479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).