[(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate

C27H31NO8 — CID 11179499

IUPAC[(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1ON(Cc2ccccc2)[C@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C27H31NO8/c1-17(29)32-16-22-23-24(28(36-22)14-20-10-6-4-7-11-20)26(35-19(3)31)27(25(23)34-18(2)30)33-15-21-12-8-5-9-13-21/h4-13,22-27H,14-16H2,1-3H3/t22-,23-,24+,25+,26-,27-/m0/s1
InChIKeyVFAOEHLURSDTNM-NVWBJHIXSA-N
MW497.54 g/mol
LogP2.81
Rot. Bonds9

About [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate

[(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate (PubChem CID 11179499) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate
PubChem CID11179499
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name[(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1ON(Cc2ccccc2)[C@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]21
InChIInChI=1S/C27H31NO8/c1-17(29)32-16-22-23-24(28(36-22)14-20-10-6-4-7-11-20)26(35-19(3)31)27(25(23)34-18(2)30)33-15-21-12-8-5-9-13-21/h4-13,22-27H,14-16H2,1-3H3/t22-,23-,24+,25+,26-,27-/m0/s1
InChIKeyVFAOEHLURSDTNM-NVWBJHIXSA-N
XLogP2.81
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 100933609
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate?
The IUPAC name of [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate (CID 11179499) is [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate.
What is the SMILES notation for [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate?
The canonical SMILES for [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate is CC(=O)OC[C@@H]1ON(Cc2ccccc2)[C@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]21.
What is the InChIKey of [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate?
The InChIKey is VFAOEHLURSDTNM-NVWBJHIXSA-N. The full InChI is InChI=1S/C27H31NO8/c1-17(29)32-16-22-23-24(28(36-22)14-20-10-6-4-7-11-20)26(35-19(3)31)27(25(23)34-18(2)30)33-15-21-12-8-5-9-13-21/h4-13,22-27H,14-16H2,1-3H3/t22-,23-,24+,25+,26-,27-/m0/s1.
What are the key properties of [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate?
[(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate has a molecular weight of 497.54 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,5S,6S,6aR)-4,6-diacetyloxy-1-benzyl-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-3-yl]methyl acetate is sourced from PubChem (CID 11179499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).