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

C28H29NO5 — CID 90928185

IUPACbenzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1OC[C@@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C28H29NO5/c30-28(33-19-23-14-8-3-9-15-23)29-26-24(20-34-29)16-25(31-17-21-10-4-1-5-11-21)27(26)32-18-22-12-6-2-7-13-22/h1-15,24-27H,16-20H2/t24-,25+,26+,27+/m0/s1
InChIKeyAIRSLSCSDMDPMC-FICKONGGSA-N
MW459.54 g/mol
LogP5.13
Rot. Bonds8

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

benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate (PubChem CID 90928185) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate
PubChem CID90928185
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namebenzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1OC[C@@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C28H29NO5/c30-28(33-19-23-14-8-3-9-15-23)29-26-24(20-34-29)16-25(31-17-21-10-4-1-5-11-21)27(26)32-18-22-12-6-2-7-13-22/h1-15,24-27H,16-20H2/t24-,25+,26+,27+/m0/s1
InChIKeyAIRSLSCSDMDPMC-FICKONGGSA-N
XLogP5.13
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate
CID 77233913
(3aR,5S,6R,6aR)-1-(2,2-dimethyl-1,3-dioxan-5-yl)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
CID 90833033
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 102526085
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CID 10498412
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CID 21051103
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benzyl (4R)-5-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 66677365
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate?
The IUPAC name of benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate (CID 90928185) is benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate.
What is the SMILES notation for benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate?
The canonical SMILES for benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate is O=C(OCc1ccccc1)N1OC[C@@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]21.
What is the InChIKey of benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate?
The InChIKey is AIRSLSCSDMDPMC-FICKONGGSA-N. The full InChI is InChI=1S/C28H29NO5/c30-28(33-19-23-14-8-3-9-15-23)29-26-24(20-34-29)16-25(31-17-21-10-4-1-5-11-21)27(26)32-18-22-12-6-2-7-13-22/h1-15,24-27H,16-20H2/t24-,25+,26+,27+/m0/s1.
What are the key properties of benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate?
benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate is sourced from PubChem (CID 90928185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).