1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one

C21H21NO4 — CID 10154937

IUPAC1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one
SMILESCC1=CCC2N(Cc3ccccc3)C(=O)OC2(OCc2ccccc2)O1
InChIInChI=1S/C21H21NO4/c1-16-12-13-19-21(25-16,24-15-18-10-6-3-7-11-18)26-20(23)22(19)14-17-8-4-2-5-9-17/h2-12,19H,13-15H2,1H3
InChIKeyHZRYDQUTKWETJX-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.20
Rot. Bonds5

About 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one

1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one (PubChem CID 10154937) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one
PubChem CID10154937
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one
SMILESCC1=CCC2N(Cc3ccccc3)C(=O)OC2(OCc2ccccc2)O1
InChIInChI=1S/C21H21NO4/c1-16-12-13-19-21(25-16,24-15-18-10-6-3-7-11-18)26-20(23)22(19)14-17-8-4-2-5-9-17/h2-12,19H,13-15H2,1H3
InChIKeyHZRYDQUTKWETJX-UHFFFAOYSA-N
XLogP4.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one with MolForge

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Related Compounds

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(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 102040133
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
6-methyl-3-phenylmethoxy-4H-1,3-oxazin-2-one
CID 101450898
(4R,5R)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060621
(4R,5S)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060614
(4S,5S)-3-benzyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11086728
1-benzhydryl-3a-ethoxy-5-(2-methylpropyl)-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one
CID 10179575
5-amino-5-phenylmethoxyoxolan-2-one
CID 18469009
(3S,5R)-1-benzyl-5-methyl-3-phenylpyrrolidin-2-one
CID 102599255
(3aR,7aS)-3-benzyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 15530655

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one?
The IUPAC name of 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one (CID 10154937) is 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one.
What is the SMILES notation for 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one?
The canonical SMILES for 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one is CC1=CCC2N(Cc3ccccc3)C(=O)OC2(OCc2ccccc2)O1.
What is the InChIKey of 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one?
The InChIKey is HZRYDQUTKWETJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-16-12-13-19-21(25-16,24-15-18-10-6-3-7-11-18)26-20(23)22(19)14-17-8-4-2-5-9-17/h2-12,19H,13-15H2,1H3.
What are the key properties of 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one?
1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one has a molecular weight of 351.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-3a-phenylmethoxy-7,7a-dihydropyrano[3,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 10154937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).