(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one

C21H31NO6 — CID 90320710

IUPAC(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCCCCO[C@H](C(OC)OC)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H31NO6/c1-5-6-12-27-18(20(25-3)26-4)15(2)19(23)22-17(14-28-21(22)24)13-16-10-8-7-9-11-16/h7-11,15,17-18,20H,5-6,12-14H2,1-4H3/t15-,17-,18-/m0/s1
InChIKeyAVHYYDCSDHSTDL-SZMVWBNQSA-N
MW393.48 g/mol
LogP3.02
Rot. Bonds11

About (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 90320710) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID90320710
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
SMILESCCCCO[C@H](C(OC)OC)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H31NO6/c1-5-6-12-27-18(20(25-3)26-4)15(2)19(23)22-17(14-28-21(22)24)13-16-10-8-7-9-11-16/h7-11,15,17-18,20H,5-6,12-14H2,1-4H3/t15-,17-,18-/m0/s1
InChIKeyAVHYYDCSDHSTDL-SZMVWBNQSA-N
XLogP3.02
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4R)-4-benzyl-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexanoyl]-1,3-oxazolidin-2-one
CID 72723548
(4R)-4-benzyl-3-[(E,2R,3R,4R,5S)-3,5-dimethoxy-2,4-dimethyl-7-phenylhept-6-enoyl]-1,3-oxazolidin-2-one
CID 102589617
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
(4R)-4-benzyl-3-[(2R,3S,4R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-triethylsilyloxypentanoyl]-1,3-oxazolidin-2-one
CID 132553527
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(2R,3R,4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentanal
CID 101354502
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one (CID 90320710) is (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one is CCCCO[C@H](C(OC)OC)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is AVHYYDCSDHSTDL-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H31NO6/c1-5-6-12-27-18(20(25-3)26-4)15(2)19(23)22-17(14-28-21(22)24)13-16-10-8-7-9-11-16/h7-11,15,17-18,20H,5-6,12-14H2,1-4H3/t15-,17-,18-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 393.48 g/mol, XLogP of 3.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90320710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).