(4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one

C11H21NO4 — CID 134966441

IUPAC(4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one
SMILESCCC(C)[C@](C)(O)[C@@H](O)[C@@H]1CCOC(=O)N1
InChIInChI=1S/C11H21NO4/c1-4-7(2)11(3,15)9(13)8-5-6-16-10(14)12-8/h7-9,13,15H,4-6H2,1-3H3,(H,12,14)/t7?,8-,9-,11-/m0/s1
InChIKeyPGNQKGLFILZZRP-XJBKFIJSSA-N
MW231.29 g/mol
LogP0.64
Rot. Bonds4

About (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one

(4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one (PubChem CID 134966441) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one
PubChem CID134966441
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one
SMILESCCC(C)[C@](C)(O)[C@@H](O)[C@@H]1CCOC(=O)N1
InChIInChI=1S/C11H21NO4/c1-4-7(2)11(3,15)9(13)8-5-6-16-10(14)12-8/h7-9,13,15H,4-6H2,1-3H3,(H,12,14)/t7?,8-,9-,11-/m0/s1
InChIKeyPGNQKGLFILZZRP-XJBKFIJSSA-N
XLogP0.64
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one (CID 134966441) is (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one is CCC(C)[C@](C)(O)[C@@H](O)[C@@H]1CCOC(=O)N1.
What is the InChIKey of (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one?
The InChIKey is PGNQKGLFILZZRP-XJBKFIJSSA-N. The full InChI is InChI=1S/C11H21NO4/c1-4-7(2)11(3,15)9(13)8-5-6-16-10(14)12-8/h7-9,13,15H,4-6H2,1-3H3,(H,12,14)/t7?,8-,9-,11-/m0/s1.
What are the key properties of (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one?
(4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one has a molecular weight of 231.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 134966441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).