(3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole

C35H37NO4 — CID 134833201

IUPAC(3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
SMILESc1ccc(COC[C@H]2[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H37NO4/c1-5-13-27(14-6-1)21-36-33-31(26-40-36)32(25-37-22-28-15-7-2-8-16-28)34(38-23-29-17-9-3-10-18-29)35(33)39-24-30-19-11-4-12-20-30/h1-20,31-35H,21-26H2/t31-,32-,33-,34-,35-/m0/s1
InChIKeyXTQOOQWEQNYSAN-ZZTWKDBPSA-N
MW535.68 g/mol
LogP6.44
Rot. Bonds12

About (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole

(3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole (PubChem CID 134833201) has the molecular formula C35H37NO4 and a molecular weight of 535.68 g/mol. Its IUPAC name is (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
PubChem CID134833201
Molecular FormulaC35H37NO4
Molecular Weight535.68 g/mol
Exact Mass535.27
IUPAC Name(3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
SMILESc1ccc(COC[C@H]2[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H37NO4/c1-5-13-27(14-6-1)21-36-33-31(26-40-36)32(25-37-22-28-15-7-2-8-16-28)34(38-23-29-17-9-3-10-18-29)35(33)39-24-30-19-11-4-12-20-30/h1-20,31-35H,21-26H2/t31-,32-,33-,34-,35-/m0/s1
InChIKeyXTQOOQWEQNYSAN-ZZTWKDBPSA-N
XLogP6.44
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole with MolForge

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Related Compounds

(3aS,4S,5R,6S,6aS)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
CID 101504418
(3aR,4S,5R,6S,6aR)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
CID 101504419
(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-ol
CID 101504420
(3aS,4S,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
CID 101504422
(5S,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
CID 101504423
(3aR,4R,5S,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
CID 101504427
(3aS,4S,5S,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
CID 134833074
(4S,5R,6S)-1-benzyl-4-(hydroxymethyl)-5-phenylmethoxy-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-4,6-diol
CID 134833173
O-[(3aS,4S,5R,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] methylsulfanylmethanethioate
CID 134833200
(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
(3aR,4S,5R,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-ol
CID 134833203
(3aR,4S,5R,6S,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-4-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole
CID 134833204

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole (CID 134833201) is (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole is c1ccc(COC[C@H]2[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
The InChIKey is XTQOOQWEQNYSAN-ZZTWKDBPSA-N. The full InChI is InChI=1S/C35H37NO4/c1-5-13-27(14-6-1)21-36-33-31(26-40-36)32(25-37-22-28-15-7-2-8-16-28)34(38-23-29-17-9-3-10-18-29)35(33)39-24-30-19-11-4-12-20-30/h1-20,31-35H,21-26H2/t31-,32-,33-,34-,35-/m0/s1.
What are the key properties of (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
(3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole has a molecular weight of 535.68 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 134833201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).