(4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C17H31NO4 — CID 102443692

IUPAC(4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC[C@@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C17H31NO4/c1-7-11(4)15(19)12(5)8-13(6)16(20)18-14(10(2)3)9-22-17(18)21/h10-15,19H,7-9H2,1-6H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyDKMYIQICEYEXHX-GZBLMMOJSA-N
MW313.44 g/mol
LogP3.06
Rot. Bonds7

About (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102443692) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID102443692
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name(4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC[C@@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C17H31NO4/c1-7-11(4)15(19)12(5)8-13(6)16(20)18-14(10(2)3)9-22-17(18)21/h10-15,19H,7-9H2,1-6H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyDKMYIQICEYEXHX-GZBLMMOJSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102443692) is (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC[C@@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is DKMYIQICEYEXHX-GZBLMMOJSA-N. The full InChI is InChI=1S/C17H31NO4/c1-7-11(4)15(19)12(5)8-13(6)16(20)18-14(10(2)3)9-22-17(18)21/h10-15,19H,7-9H2,1-6H3/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 313.44 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102443692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).