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

C21H25NO3 — CID 10088572

IUPAC(3aR,5S,7aR)-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-/m0/s1
InChIKeyVCUUZKIQRCIOLH-ACRUOGEOSA-N
MW339.44 g/mol
LogP3.42
Rot. Bonds6

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

(3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole (PubChem CID 10088572) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
PubChem CID10088572
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(3aR,5S,7aR)-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-/m0/s1
InChIKeyVCUUZKIQRCIOLH-ACRUOGEOSA-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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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The IUPAC name of (3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole (CID 10088572) is (3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole.
What is the SMILES notation for (3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The canonical SMILES for (3aR,5S,7aR)-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 (3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The InChIKey is VCUUZKIQRCIOLH-ACRUOGEOSA-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-/m0/s1.
What are the key properties of (3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
(3aR,5S,7aR)-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 (3aR,5S,7aR)-1-benzyl-5-(phenylmethoxymethyl)-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole is sourced from PubChem (CID 10088572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).