(11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one

C30H49NO3Si — CID 90942344

IUPAC(11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one
SMILESCC(=CCOCc1ccccc1)C1[C@@H](C)C=CC(O[Si](C)(C)C(C)(C)C)CCCCCC(=O)N1C
InChIInChI=1S/C30H49NO3Si/c1-24-19-20-27(34-35(7,8)30(3,4)5)17-13-10-14-18-28(32)31(6)29(24)25(2)21-22-33-23-26-15-11-9-12-16-26/h9,11-12,15-16,19-21,24,27,29H,10,13-14,17-18,22-23H2,1-8H3/t24-,27?,29?/m0/s1
InChIKeyOCPSOACSQWUHBE-LVLBOJHCSA-N
MW499.81 g/mol
LogP7.52
Rot. Bonds7

About (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one

(11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one (PubChem CID 90942344) has the molecular formula C30H49NO3Si and a molecular weight of 499.81 g/mol. Its IUPAC name is (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one.

Molecular Properties

Compound Name(11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one
PubChem CID90942344
Molecular FormulaC30H49NO3Si
Molecular Weight499.81 g/mol
Exact Mass499.35
IUPAC Name(11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one
SMILESCC(=CCOCc1ccccc1)C1[C@@H](C)C=CC(O[Si](C)(C)C(C)(C)C)CCCCCC(=O)N1C
InChIInChI=1S/C30H49NO3Si/c1-24-19-20-27(34-35(7,8)30(3,4)5)17-13-10-14-18-28(32)31(6)29(24)25(2)21-22-33-23-26-15-11-9-12-16-26/h9,11-12,15-16,19-21,24,27,29H,10,13-14,17-18,22-23H2,1-8H3/t24-,27?,29?/m0/s1
InChIKeyOCPSOACSQWUHBE-LVLBOJHCSA-N
XLogP7.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.81
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 7-[(2R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 57912208
(5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)but-1-enyl]-1-propylpyrrolidin-2-one
CID 59146538
propan-2-yl 7-[(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 146029755
(5R,6S)-N-(Benzyloxycarbonyl)-6-methyl-5-(triisopropylsiloxy)-2-piperidinone
CID 10645767
2-[Tert-butyl(dimethyl)silyl]oxy-1-(2-ethenylpiperidin-1-yl)-2-phenylethanone
CID 12189218
tert-butyl (2S,5R)-2-[(2S)-2-phenylmethoxyheptyl]-5-[(E)-3-trimethylsilylprop-2-enyl]pyrrolidine-1-carboxylate
CID 57413410
(E)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(trimethylsilylmethyl)hex-4-enamide
CID 101476046
(3R)-1-[(2R,3R,7S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-7-ethyl-3-methylazecan-1-yl]-3-methyl-4-phenylmethoxybutan-1-one
CID 134847008
N,N-diethyl-5-phenylmethoxy-2-(trimethylsilylmethylidene)pent-3-enamide;bis(propan-2-ol);titanium(2+)
CID 134887506
7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]octane-1,2,3-trione
CID 134917824
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(2-tributylsilyloxyethyl)hexanamide
CID 134917931
(E,2Z)-N,N-diethyl-5-phenylmethoxy-2-(trimethylsilylmethylidene)pent-3-enamide
CID 134981876

Frequently Asked Questions

What is the IUPAC name of (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one?
The IUPAC name of (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one (CID 90942344) is (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one.
What is the SMILES notation for (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one?
The canonical SMILES for (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one is CC(=CCOCc1ccccc1)C1[C@@H](C)C=CC(O[Si](C)(C)C(C)(C)C)CCCCCC(=O)N1C.
What is the InChIKey of (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one?
The InChIKey is OCPSOACSQWUHBE-LVLBOJHCSA-N. The full InChI is InChI=1S/C30H49NO3Si/c1-24-19-20-27(34-35(7,8)30(3,4)5)17-13-10-14-18-28(32)31(6)29(24)25(2)21-22-33-23-26-15-11-9-12-16-26/h9,11-12,15-16,19-21,24,27,29H,10,13-14,17-18,22-23H2,1-8H3/t24-,27?,29?/m0/s1.
What are the key properties of (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one?
(11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one has a molecular weight of 499.81 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,11-dimethyl-12-(4-phenylmethoxybut-2-en-2-yl)-1-azacyclododec-9-en-2-one is sourced from PubChem (CID 90942344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).