(4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one

C27H35NO5 — CID 134831532

IUPAC(4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one
SMILESCCC[C@H](OCc1ccccc1)[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H35NO5/c1-4-11-24(32-17-22-14-9-6-10-15-22)19(2)25(29)20(3)26(30)28-23(18-33-27(28)31)16-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-25,29H,4,11,16-18H2,1-3H3/t19-,20+,23+,24-,25-/m0/s1
InChIKeyCEOHRGGNKWAWMM-MAOFURFTSA-N
MW453.58 g/mol
LogP4.60
Rot. Bonds11

About (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one (PubChem CID 134831532) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one
PubChem CID134831532
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name(4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one
SMILESCCC[C@H](OCc1ccccc1)[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C27H35NO5/c1-4-11-24(32-17-22-14-9-6-10-15-22)19(2)25(29)20(3)26(30)28-23(18-33-27(28)31)16-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-25,29H,4,11,16-18H2,1-3H3/t19-,20+,23+,24-,25-/m0/s1
InChIKeyCEOHRGGNKWAWMM-MAOFURFTSA-N
XLogP4.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10269700
Lansimide 3
CID 85584195
N-[(Benzyloxy)carbonyl]-O-(Tert-Butyl)-L-Threonyl-3-Cyclohexyl-N-[(1s)-2-Hydroxy-1-{[(3s)-2-Oxopyrrolidin-3-Yl]methyl}ethyl]-L-Alaninamide
CID 11844232
(4R,5R)-5-((S)-Hydroxy-phenyl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 13825991
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(3S,4R,5S)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127037987
(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127040411
(3S,4S,5R)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127040412
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(2S,4S)-4-(benzyloxy)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 89677468

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one (CID 134831532) is (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one is CCC[C@H](OCc1ccccc1)[C@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one?
The InChIKey is CEOHRGGNKWAWMM-MAOFURFTSA-N. The full InChI is InChI=1S/C27H35NO5/c1-4-11-24(32-17-22-14-9-6-10-15-22)19(2)25(29)20(3)26(30)28-23(18-33-27(28)31)16-21-12-7-5-8-13-21/h5-10,12-15,19-20,23-25,29H,4,11,16-18H2,1-3H3/t19-,20+,23+,24-,25-/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one has a molecular weight of 453.58 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxyoctanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134831532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).