(3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole

C21H25NO3 — CID 14979682

IUPAC(3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
SMILESc1ccc(COC[C@H]2C[C@@H]3CON(Cc4ccccc4)[C@@H]3CO2)cc1
InChIInChI=1S/C21H25NO3/c1-3-7-17(8-4-1)12-22-21-16-24-20(11-19(21)14-25-22)15-23-13-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2/t19-,20-,21-/m1/s1
InChIKeyVCUUZKIQRCIOLH-NJDAHSKKSA-N
MW339.44 g/mol
LogP3.42
Rot. Bonds6

About (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole

(3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole (PubChem CID 14979682) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
PubChem CID14979682
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
SMILESc1ccc(COC[C@H]2C[C@@H]3CON(Cc4ccccc4)[C@@H]3CO2)cc1
InChIInChI=1S/C21H25NO3/c1-3-7-17(8-4-1)12-22-21-16-24-20(11-19(21)14-25-22)15-23-13-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2/t19-,20-,21-/m1/s1
InChIKeyVCUUZKIQRCIOLH-NJDAHSKKSA-N
XLogP3.42
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592150
(2S,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592149
(2R,3R,4R,5R)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 25179827
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(2S,3S,4S,5S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 53381067
N-benzyl-N-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]hydroxylamine
CID 101165637
(5S,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
CID 101504423
(2S,3S)-1-benzyl-4-methylidene-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 102339578
[(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 134831977
(3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
CID 134833205
(3R,5S)-5-phenyl-2-[(1S)-1-phenylethyl]-3-(phenylmethoxymethyl)-1,2-oxazolidine
CID 134847295
(3R,5R)-5-phenyl-2-[(1S)-1-phenylethyl]-3-(phenylmethoxymethyl)-1,2-oxazolidine
CID 134847738

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The IUPAC name of (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole (CID 14979682) is (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole.
What is the SMILES notation for (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The canonical SMILES for (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole is c1ccc(COC[C@H]2C[C@@H]3CON(Cc4ccccc4)[C@@H]3CO2)cc1.
What is the InChIKey of (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The InChIKey is VCUUZKIQRCIOLH-NJDAHSKKSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-7-17(8-4-1)12-22-21-16-24-20(11-19(21)14-25-22)15-23-13-18-9-5-2-6-10-18/h1-10,19-21H,11-16H2/t19-,20-,21-/m1/s1.
What are the key properties of (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
(3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole has a molecular weight of 339.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole is sourced from PubChem (CID 14979682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).