4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione

C16H25NO4 — CID 123528239

IUPAC4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione
SMILESCC1=CC(C(C)CC2CC(C)C(CO)O2)CC(=O)NC1=O
InChIInChI=1S/C16H25NO4/c1-9(5-13-6-10(2)14(8-18)21-13)12-4-11(3)16(20)17-15(19)7-12/h4,9-10,12-14,18H,5-8H2,1-3H3,(H,17,19,20)
InChIKeyCATMILPZOGOIBE-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.41
Rot. Bonds4

About 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione

4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione (PubChem CID 123528239) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione.

Molecular Properties

Compound Name4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione
PubChem CID123528239
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione
SMILESCC1=CC(C(C)CC2CC(C)C(CO)O2)CC(=O)NC1=O
InChIInChI=1S/C16H25NO4/c1-9(5-13-6-10(2)14(8-18)21-13)12-4-11(3)16(20)17-15(19)7-12/h4,9-10,12-14,18H,5-8H2,1-3H3,(H,17,19,20)
InChIKeyCATMILPZOGOIBE-UHFFFAOYSA-N
XLogP1.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione
CID 123174553
3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione
CID 20716750
[(2S,5S)-3-methyl-5-propyloxolan-2-yl]methanol
CID 159262400
[6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 130148196
3-(5-ethyl-4-hydroxyoxolan-2-yl)-5-methyl-3H-pyridine-2,6-dione
CID 58672709
(5-ethyl-4-methyloxolan-2-yl)methanol
CID 90933878
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
1-[1-hydroxy-2-[(2R,3R)-3-methyloxetan-2-yl]ethyl]-5-methyl-2-methylidenepyrimidin-4-one
CID 89332546
tert-butyl 2-[hydroxy-[[3-hydroxy-5-(5-methyl-2-methylidene-6-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 165073966
3-[3-(hydroxymethyl)-2-methyl-1,2-oxazolidin-5-yl]-5-methyl-3H-pyridine-2,6-dione
CID 21040898
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
1-[[di(propan-2-yl)amino]-methoxyphosphoryl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
CID 66651519

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione?
The IUPAC name of 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione (CID 123528239) is 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione.
What is the SMILES notation for 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione?
The canonical SMILES for 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione is CC1=CC(C(C)CC2CC(C)C(CO)O2)CC(=O)NC1=O.
What is the InChIKey of 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione?
The InChIKey is CATMILPZOGOIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-9(5-13-6-10(2)14(8-18)21-13)12-4-11(3)16(20)17-15(19)7-12/h4,9-10,12-14,18H,5-8H2,1-3H3,(H,17,19,20).
What are the key properties of 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione?
4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione has a molecular weight of 295.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(hydroxymethyl)-4-methyloxolan-2-yl]propan-2-yl]-6-methyl-3,4-dihydroazepine-2,7-dione is sourced from PubChem (CID 123528239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).