(4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one

C14H27NO4 — CID 134966400

IUPAC(4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCCCCC[C@](C)(O)[C@@H](O)[C@@H]1CC(C)(C)OC(=O)N1
InChIInChI=1S/C14H27NO4/c1-5-6-7-8-14(4,18)11(16)10-9-13(2,3)19-12(17)15-10/h10-11,16,18H,5-9H2,1-4H3,(H,15,17)/t10-,11-,14-/m0/s1
InChIKeyIJLTVQJEAAAKDJ-MJVIPROJSA-N
MW273.37 g/mol
LogP1.96
Rot. Bonds6

About (4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one

(4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one (PubChem CID 134966400) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is (4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one
PubChem CID134966400
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name(4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCCCCC[C@](C)(O)[C@@H](O)[C@@H]1CC(C)(C)OC(=O)N1
InChIInChI=1S/C14H27NO4/c1-5-6-7-8-14(4,18)11(16)10-9-13(2,3)19-12(17)15-10/h10-11,16,18H,5-9H2,1-4H3,(H,15,17)/t10-,11-,14-/m0/s1
InChIKeyIJLTVQJEAAAKDJ-MJVIPROJSA-N
XLogP1.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one (CID 134966400) is (4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one is CCCCC[C@](C)(O)[C@@H](O)[C@@H]1CC(C)(C)OC(=O)N1.
What is the InChIKey of (4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The InChIKey is IJLTVQJEAAAKDJ-MJVIPROJSA-N. The full InChI is InChI=1S/C14H27NO4/c1-5-6-7-8-14(4,18)11(16)10-9-13(2,3)19-12(17)15-10/h10-11,16,18H,5-9H2,1-4H3,(H,15,17)/t10-,11-,14-/m0/s1.
What are the key properties of (4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one?
(4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one has a molecular weight of 273.37 g/mol, XLogP of 1.96, 6 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-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 134966400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).