(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one

C35H53NO3Si — CID 14776015

IUPAC(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(=O)N[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H53NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33-32(36-34(37)39-33)29-38-40(35(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33H,5-16,29H2,1-4H3,(H,36,37)/b28-23+/t32-,33+/m0/s1
InChIKeyRIRZJKKMLOHQSY-OTODTCPZSA-N
MW563.90 g/mol
LogP8.30
Rot. Bonds18

About (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one

(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one (PubChem CID 14776015) has the molecular formula C35H53NO3Si and a molecular weight of 563.90 g/mol. Its IUPAC name is (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
PubChem CID14776015
Molecular FormulaC35H53NO3Si
Molecular Weight563.90 g/mol
Exact Mass563.38
IUPAC Name(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCCC/C=C/[C@H]1OC(=O)N[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H53NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33-32(36-34(37)39-33)29-38-40(35(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33H,5-16,29H2,1-4H3,(H,36,37)/b28-23+/t32-,33+/m0/s1
InChIKeyRIRZJKKMLOHQSY-OTODTCPZSA-N
XLogP8.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.90
LogP ≤ 58.30
H-Bond Donors ≤ 51
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

tert-butyl N-[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypent-4-en-2-yl]carbamate
CID 44220524
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl]carbamate
CID 162415527
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate
CID 11353085
tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
CID 134835598
tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypent-4-en-2-yl]carbamate
CID 134840170
(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-oxazolidin-2-one
CID 134950136
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,2R)-4-iodopent-3-en-2-yl]-1,3-oxazolidin-2-one
CID 135027128
(4S)-4-[[tert-butyl(diphenyl)silyl]methyl]-1,3-oxazolidin-2-one
CID 139263754
(4S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 11121580
tert-butyl N-[(Z,3S)-1-[tert-butyl(diphenyl)silyl]oxytetradec-5-en-3-yl]carbamate
CID 11801092
5-[[Tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxazolidin-2-one
CID 23548100
tert-butyl N-[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl]carbamate
CID 58123160

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one (CID 14776015) is (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@H]1OC(=O)N[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one?
The InChIKey is RIRZJKKMLOHQSY-OTODTCPZSA-N. The full InChI is InChI=1S/C35H53NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33-32(36-34(37)39-33)29-38-40(35(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33H,5-16,29H2,1-4H3,(H,36,37)/b28-23+/t32-,33+/m0/s1.
What are the key properties of (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one?
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one has a molecular weight of 563.90 g/mol, XLogP of 8.30, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E)-pentadec-1-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 14776015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).