(4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one

C28H43NO4Si — CID 10917891

IUPAC(4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one
SMILESCOc1ccccc1N[C@H](CC(C)=O)[C@H](CCCO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C28H43NO4Si/c1-22(30)20-25(29-24-16-11-12-17-26(24)31-5)27(32-21-23-14-9-8-10-15-23)18-13-19-33-34(6,7)28(2,3)4/h8-12,14-17,25,27,29H,13,18-21H2,1-7H3/t25-,27+/m1/s1
InChIKeyXGGWSKUPTZZUAI-VPUSJEBWSA-N
MW485.74 g/mol
LogP6.84
Rot. Bonds14

About (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one

(4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one (PubChem CID 10917891) has the molecular formula C28H43NO4Si and a molecular weight of 485.74 g/mol. Its IUPAC name is (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one.

Molecular Properties

Compound Name(4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one
PubChem CID10917891
Molecular FormulaC28H43NO4Si
Molecular Weight485.74 g/mol
Exact Mass485.30
IUPAC Name(4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one
SMILESCOc1ccccc1N[C@H](CC(C)=O)[C@H](CCCO[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C28H43NO4Si/c1-22(30)20-25(29-24-16-11-12-17-26(24)31-5)27(32-21-23-14-9-8-10-15-23)18-13-19-33-34(6,7)28(2,3)4/h8-12,14-17,25,27,29H,13,18-21H2,1-7H3/t25-,27+/m1/s1
InChIKeyXGGWSKUPTZZUAI-VPUSJEBWSA-N
XLogP6.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.74
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyanilino)pentanoate
CID 11783543
phenyl (2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanoate
CID 10971723
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180
[(4S,5S)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-7-enoxy]-tert-butyl-diphenylsilane
CID 71492902
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553
methyl (E)-3-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]oxyprop-2-enoate
CID 10894529
tert-butyl N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentyl]carbamate
CID 53330429
N-[2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dichloro-4-phenylmethoxybenzamide
CID 69233279
(5S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-8,8-dimethyl-1,7-bis(phenylmethoxy)nonan-3-one
CID 102245377
(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
CID 101339691
[(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylmethoxypentyl]-triphenylphosphanium
CID 11204825
4-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yloxymethyl]benzoic acid
CID 68630096

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one?
The IUPAC name of (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one (CID 10917891) is (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one.
What is the SMILES notation for (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one?
The canonical SMILES for (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one is COc1ccccc1N[C@H](CC(C)=O)[C@H](CCCO[Si](C)(C)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one?
The InChIKey is XGGWSKUPTZZUAI-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H43NO4Si/c1-22(30)20-25(29-24-16-11-12-17-26(24)31-5)27(32-21-23-14-9-8-10-15-23)18-13-19-33-34(6,7)28(2,3)4/h8-12,14-17,25,27,29H,13,18-21H2,1-7H3/t25-,27+/m1/s1.
What are the key properties of (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one?
(4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one has a molecular weight of 485.74 g/mol, XLogP of 6.84, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-8-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyanilino)-5-phenylmethoxyoctan-2-one is sourced from PubChem (CID 10917891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).