(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one

C41H51NO3Si — CID 10651671

IUPAC(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCC/C=C/C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H51NO3Si/c1-40(2,3)46(4,5)45-31-21-7-6-20-30-39(43)38(33-44-32-34-22-12-8-13-23-34)42-41(35-24-14-9-15-25-35,36-26-16-10-17-27-36)37-28-18-11-19-29-37/h8-20,22-30,38,42H,6-7,21,31-33H2,1-5H3/b30-20+/t38-/m0/s1
InChIKeyZEXRQAHTVCUZJP-LLBAPVFPSA-N
MW633.95 g/mol
LogP9.47
Rot. Bonds17

About (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one

(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one (PubChem CID 10651671) has the molecular formula C41H51NO3Si and a molecular weight of 633.95 g/mol. Its IUPAC name is (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one
PubChem CID10651671
Molecular FormulaC41H51NO3Si
Molecular Weight633.95 g/mol
Exact Mass633.36
IUPAC Name(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCC/C=C/C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H51NO3Si/c1-40(2,3)46(4,5)45-31-21-7-6-20-30-39(43)38(33-44-32-34-22-12-8-13-23-34)42-41(35-24-14-9-15-25-35,36-26-16-10-17-27-36)37-28-18-11-19-29-37/h8-20,22-30,38,42H,6-7,21,31-33H2,1-5H3/b30-20+/t38-/m0/s1
InChIKeyZEXRQAHTVCUZJP-LLBAPVFPSA-N
XLogP9.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.95
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol
CID 10556061
(E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one
CID 10841223
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
methyl (E)-3-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]oxyprop-2-enoate
CID 10894529
(E)-11-[tert-butyl(dimethyl)silyl]oxyundec-2-enoic acid
CID 87313123
(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]hex-2-enal
CID 10938011
methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate
CID 10817856
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682
tert-butyl-[(2Z,3E,5E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylideneundeca-3,5-dienoxy]-diphenylsilane
CID 11092946
2-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropan-2-yl]oxyacetic acid
CID 19350803
N-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]benzamide
CID 154719744
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
CID 10769998

Frequently Asked Questions

What is the IUPAC name of (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one?
The IUPAC name of (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one (CID 10651671) is (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one.
What is the SMILES notation for (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one?
The canonical SMILES for (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one is CC(C)(C)[Si](C)(C)OCCCC/C=C/C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one?
The InChIKey is ZEXRQAHTVCUZJP-LLBAPVFPSA-N. The full InChI is InChI=1S/C41H51NO3Si/c1-40(2,3)46(4,5)45-31-21-7-6-20-30-39(43)38(33-44-32-34-22-12-8-13-23-34)42-41(35-24-14-9-15-25-35,36-26-16-10-17-27-36)37-28-18-11-19-29-37/h8-20,22-30,38,42H,6-7,21,31-33H2,1-5H3/b30-20+/t38-/m0/s1.
What are the key properties of (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one?
(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one has a molecular weight of 633.95 g/mol, XLogP of 9.47, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one is sourced from PubChem (CID 10651671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).