(3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole

C42H43NO5 — CID 134833202

About (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole

(3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole (PubChem CID 134833202) has the molecular formula C42H43NO5 and a molecular weight of 641.81 g/mol. Its IUPAC name is (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole.

Molecular Properties

• Compound Name: (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole
• PubChem CID: 134833202
• Molecular Formula: C42H43NO5
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.31
• IUPAC Name: (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole
• SMILES: c1ccc(COC[C@@]2(OCc3ccccc3)[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C42H43NO5/c1-6-16-33(17-7-1)26-43-39-38(31-48-43)42(47-30-37-24-14-5-15-25-37,32-44-27-34-18-8-2-9-19-34)41(46-29-36-22-12-4-13-23-36)40(39)45-28-35-20-10-3-11-21-35/h1-25,38-41H,26-32H2/t38-,39+,40+,41-,42-/m1/s1
• InChIKey: CPYXNDTVYDPNOP-ZGQNSXDSSA-N
• XLogP: 7.78
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole?

The IUPAC name of (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole (CID 134833202) is (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole.

What is the SMILES notation for (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole?

The canonical SMILES for (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole is c1ccc(COC[C@@]2(OCc3ccccc3)[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole?

The InChIKey is CPYXNDTVYDPNOP-ZGQNSXDSSA-N. The full InChI is InChI=1S/C42H43NO5/c1-6-16-33(17-7-1)26-43-39-38(31-48-43)42(47-30-37-24-14-5-15-25-37,32-44-27-34-18-8-2-9-19-34)41(46-29-36-22-12-4-13-23-36)40(39)45-28-35-20-10-3-11-21-35/h1-25,38-41H,26-32H2/t38-,39+,40+,41-,42-/m1/s1.

What are the key properties of (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole?

(3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole has a molecular weight of 641.81 g/mol, XLogP of 7.78, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,5R,6S,6aS)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole is sourced from PubChem (CID 134833202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).