[(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate

C13H14F3NO7 — CID 10618029

IUPAC[(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C13H14F3NO7/c1-4(18)22-7-3-6-8(17-12(21)13(14,15)16)11(20)24-9(6)10(7)23-5(2)19/h6-10H,3H2,1-2H3,(H,17,21)/t6-,7+,8-,9+,10+/m0/s1
InChIKeyMJWYVTOFFDWWFD-SQXHDICFSA-N
MW353.25 g/mol
LogP-0.16
Rot. Bonds3

About [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate

[(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (PubChem CID 10618029) has the molecular formula C13H14F3NO7 and a molecular weight of 353.25 g/mol. Its IUPAC name is [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
PubChem CID10618029
Molecular FormulaC13H14F3NO7
Molecular Weight353.25 g/mol
Exact Mass353.07
IUPAC Name[(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C13H14F3NO7/c1-4(18)22-7-3-6-8(17-12(21)13(14,15)16)11(20)24-9(6)10(7)23-5(2)19/h6-10H,3H2,1-2H3,(H,17,21)/t6-,7+,8-,9+,10+/m0/s1
InChIKeyMJWYVTOFFDWWFD-SQXHDICFSA-N
XLogP-0.16
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358
[(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 10448151
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147
[(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
CID 97302312
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 102013077
2,2,2-trifluoro-N-[(3S,4R)-4-methyl-5-oxooxolan-3-yl]acetamide
CID 10262559
methyl (5R)-4,5-diacetyloxy-6-hydroxyoxane-2-carboxylate
CID 129298889
[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate
CID 67569005
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The IUPAC name of [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (CID 10618029) is [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.
What is the SMILES notation for [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The canonical SMILES for [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H]2C[C@H]1OC(C)=O.
What is the InChIKey of [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The InChIKey is MJWYVTOFFDWWFD-SQXHDICFSA-N. The full InChI is InChI=1S/C13H14F3NO7/c1-4(18)22-7-3-6-8(17-12(21)13(14,15)16)11(20)24-9(6)10(7)23-5(2)19/h6-10H,3H2,1-2H3,(H,17,21)/t6-,7+,8-,9+,10+/m0/s1.
What are the key properties of [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
[(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate has a molecular weight of 353.25 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is sourced from PubChem (CID 10618029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).