(4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one

C27H45NO4Si — CID 166449042

IUPAC(4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
SMILESCCCCC[C@H](CC[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H45NO4Si/c1-8-9-11-16-24(32-33(6,7)27(3,4)5)18-17-21(2)25(29)28-23(20-31-26(28)30)19-22-14-12-10-13-15-22/h10,12-15,21,23-24H,8-9,11,16-20H2,1-7H3/t21-,23-,24+/m0/s1
InChIKeyBKJPSFPTQDEWFR-OEMFJLHTSA-N
MW475.75 g/mol
LogP6.96
Rot. Bonds12

About (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one (PubChem CID 166449042) has the molecular formula C27H45NO4Si and a molecular weight of 475.75 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
PubChem CID166449042
Molecular FormulaC27H45NO4Si
Molecular Weight475.75 g/mol
Exact Mass475.31
IUPAC Name(4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
SMILESCCCCC[C@H](CC[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H45NO4Si/c1-8-9-11-16-24(32-33(6,7)27(3,4)5)18-17-21(2)25(29)28-23(20-31-26(28)30)19-22-14-12-10-13-15-22/h10,12-15,21,23-24H,8-9,11,16-20H2,1-7H3/t21-,23-,24+/m0/s1
InChIKeyBKJPSFPTQDEWFR-OEMFJLHTSA-N
XLogP6.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.75
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
(2S)a1a[(4S)a4aBenzyla2aoxoa1,3aoxazolidina3ayl]a2a methylpentanea1,3adione
CID 11822363
(S)-4-Benzyl-3-hexanoyl-2-oxazolidinone
CID 10612452
4-Benzyl-3-((1-methoxy-5-methylcyclohexen-4-yl)carbonyl)-2-oxazolidinone
CID 126832
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135023007
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135023031
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-propan-2-ylpentanoate
CID 10938316
(4S)-4-benzyl-3-[(3S)-3-methylnonanoyl]-1,3-oxazolidin-2-one
CID 14935662
tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71479947
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-propan-2-ylpentanoate
CID 134905072
methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
CID 134905839
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one (CID 166449042) is (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one is CCCCC[C@H](CC[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
The InChIKey is BKJPSFPTQDEWFR-OEMFJLHTSA-N. The full InChI is InChI=1S/C27H45NO4Si/c1-8-9-11-16-24(32-33(6,7)27(3,4)5)18-17-21(2)25(29)28-23(20-31-26(28)30)19-22-14-12-10-13-15-22/h10,12-15,21,23-24H,8-9,11,16-20H2,1-7H3/t21-,23-,24+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one has a molecular weight of 475.75 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyldecanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 166449042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).