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

C19H23NO7 — CID 139206620

IUPAC[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2CON(Cc3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO7/c1-11(21)25-17-15-10-24-20(9-14-7-5-4-6-8-14)16(15)18(26-12(2)22)19(17)27-13(3)23/h4-8,15-19H,9-10H2,1-3H3/t15-,16+,17-,18-,19+/m1/s1
InChIKeyBTZKNOYFHKLRMW-ZRSRNVLSSA-N
MW377.39 g/mol
LogP1.23
Rot. Bonds5

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

[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate (PubChem CID 139206620) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is [(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate
PubChem CID139206620
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2CON(Cc3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C19H23NO7/c1-11(21)25-17-15-10-24-20(9-14-7-5-4-6-8-14)16(15)18(26-12(2)22)19(17)27-13(3)23/h4-8,15-19H,9-10H2,1-3H3/t15-,16+,17-,18-,19+/m1/s1
InChIKeyBTZKNOYFHKLRMW-ZRSRNVLSSA-N
XLogP1.23
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3R)-2,3-diacetyloxy-3-[(1S,4S,5R,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
CID 383843
(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol
CID 139089978
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206218
(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206299
[2,3-Diacetoxy-3-(5-acetoxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl)propyl] acetate
CID 495905
(2S,6S)-9-benzyl-4-methyl-4-propan-2-yl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane
CID 163874546
[(1S,4S,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate
CID 10871786
[(1R,4R,5R,6S)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]methyl acetate
CID 10948067
[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
CID 11092219
[(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
[(2R)-2-[(3R,4S)-4-acetyloxy-2-benzyl-1,2-oxazolidin-3-yl]propyl] acetate
CID 11381646
(1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one
CID 11484005

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate?
The IUPAC name of [(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate (CID 139206620) is [(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2CON(Cc3ccccc3)[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate?
The InChIKey is BTZKNOYFHKLRMW-ZRSRNVLSSA-N. The full InChI is InChI=1S/C19H23NO7/c1-11(21)25-17-15-10-24-20(9-14-7-5-4-6-8-14)16(15)18(26-12(2)22)19(17)27-13(3)23/h4-8,15-19H,9-10H2,1-3H3/t15-,16+,17-,18-,19+/m1/s1.
What are the key properties of [(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate?
[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate has a molecular weight of 377.39 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate is sourced from PubChem (CID 139206620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).