(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

C35H37NO5 — CID 134833203

IUPAC(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
SMILESO[C@@]1(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]2[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C35H37NO5/c37-35(26-38-22-28-15-7-2-8-16-28)31-25-41-36(21-27-13-5-1-6-14-27)32(31)33(39-23-29-17-9-3-10-18-29)34(35)40-24-30-19-11-4-12-20-30/h1-20,31-34,37H,21-26H2/t31-,32+,33-,34+,35+/m0/s1
InChIKeyBLPRKHZGHFQQLH-IVFJIKSYSA-N
MW551.68 g/mol
LogP5.55
Rot. Bonds12

About (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

(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 (PubChem CID 134833203) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134833203
Molecular FormulaC35H37NO5
Molecular Weight551.68 g/mol
Exact Mass551.27
IUPAC Name(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
SMILESO[C@@]1(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]2[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C35H37NO5/c37-35(26-38-22-28-15-7-2-8-16-28)31-25-41-36(21-27-13-5-1-6-14-27)32(31)33(39-23-29-17-9-3-10-18-29)34(35)40-24-30-19-11-4-12-20-30/h1-20,31-34,37H,21-26H2/t31-,32+,33-,34+,35+/m0/s1
InChIKeyBLPRKHZGHFQQLH-IVFJIKSYSA-N
XLogP5.55
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(1R,2S,3S,4R,5S)-2-(benzylamino)-3,4,5-tris(phenylmethoxy)-1-(phenylmethoxymethyl)cyclopentan-1-ol
CID 11262140
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@]1(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]2[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is BLPRKHZGHFQQLH-IVFJIKSYSA-N. The full InChI is InChI=1S/C35H37NO5/c37-35(26-38-22-28-15-7-2-8-16-28)31-25-41-36(21-27-13-5-1-6-14-27)32(31)33(39-23-29-17-9-3-10-18-29)34(35)40-24-30-19-11-4-12-20-30/h1-20,31-34,37H,21-26H2/t31-,32+,33-,34+,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 551.68 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134833203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).