(4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one

C11H19NO3 — CID 14039816

IUPAC(4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H]1COC(=O)N1C
InChIInChI=1S/C11H19NO3/c1-4-5-6-8(2)10(13)9-7-15-11(14)12(9)3/h4-5,8-10,13H,6-7H2,1-3H3/b5-4+/t8-,9+,10-/m1/s1
InChIKeyNPGUIISPWGRHNP-LWBFUSQJSA-N
MW213.28 g/mol
LogP1.40
Rot. Bonds4

About (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one

(4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 14039816) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one
PubChem CID14039816
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H]1COC(=O)N1C
InChIInChI=1S/C11H19NO3/c1-4-5-6-8(2)10(13)9-7-15-11(14)12(9)3/h4-5,8-10,13H,6-7H2,1-3H3/b5-4+/t8-,9+,10-/m1/s1
InChIKeyNPGUIISPWGRHNP-LWBFUSQJSA-N
XLogP1.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 13255010
tert-butyl (4S)-4-[(1R)-1-hydroxypent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10968083
(4R,5R)-5-[(E,2R)-hex-4-en-2-yl]-4-(hydroxymethyl)-3-methyl-1,3-oxazolidin-2-one
CID 10921842
tert-butyl (2S,3S)-3-hydroxy-2-[(2S)-1-hydroxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 10540051
1,1-Dimethylethyl (4S)-4-((1S)-1-hydroxy-4-penten-1-yl)-2,2-dimethyl-3-oxazolidinecarboxylate
CID 165340966
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-prop-2-enylpyrrolidine-1-carboxylate
CID 15424199
4-(1-Hydroxypent-4-enyl)-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester
CID 67255249
butyl 4-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69261966
butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69261972
Butyl 4-[2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 69261977
4-[(2R)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69263669
4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69263671

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one (CID 14039816) is (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one is C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1COC(=O)N1C.
What is the InChIKey of (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one?
The InChIKey is NPGUIISPWGRHNP-LWBFUSQJSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-5-6-8(2)10(13)9-7-15-11(14)12(9)3/h4-5,8-10,13H,6-7H2,1-3H3/b5-4+/t8-,9+,10-/m1/s1.
What are the key properties of (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one?
(4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 213.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 14039816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).