[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate

C16H22O10 — CID 100973043

IUPAC[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
SMILESCCO[C@@]12CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([C@@H](COC(C)=O)OC(C)=O)O2
InChIInChI=1S/C16H22O10/c1-5-22-16-6-12(20)25-15(16)14(24-10(4)19)13(26-16)11(23-9(3)18)7-21-8(2)17/h11,13-15H,5-7H2,1-4H3/t11-,13+,14+,15-,16-/m1/s1
InChIKeyJLTVGCGKSHFVGZ-DZQJYWQESA-N
MW374.34 g/mol
LogP-0.14
Rot. Bonds7

About [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate

[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate (PubChem CID 100973043) has the molecular formula C16H22O10 and a molecular weight of 374.34 g/mol. Its IUPAC name is [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
PubChem CID100973043
Molecular FormulaC16H22O10
Molecular Weight374.34 g/mol
Exact Mass374.12
IUPAC Name[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
SMILESCCO[C@@]12CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([C@@H](COC(C)=O)OC(C)=O)O2
InChIInChI=1S/C16H22O10/c1-5-22-16-6-12(20)25-15(16)14(24-10(4)19)13(26-16)11(23-9(3)18)7-21-8(2)17/h11,13-15H,5-7H2,1-4H3/t11-,13+,14+,15-,16-/m1/s1
InChIKeyJLTVGCGKSHFVGZ-DZQJYWQESA-N
XLogP-0.14
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate with MolForge

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Related Compounds

(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580177
(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580326
Methyl [(3as,4s,6r,6ar)-6-(hydroxymethyl)-2,2,-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 11075732
ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 11172996
2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 68236452
(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10849780
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10935035
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S)-5-oxooxolan-2-yl]butyl] acetate
CID 11417463
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate
CID 11474267
methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
CID 11659944
(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 11769838
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 13182307

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate (CID 100973043) is [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate is CCO[C@@]12CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([C@@H](COC(C)=O)OC(C)=O)O2.
What is the InChIKey of [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate?
The InChIKey is JLTVGCGKSHFVGZ-DZQJYWQESA-N. The full InChI is InChI=1S/C16H22O10/c1-5-22-16-6-12(20)25-15(16)14(24-10(4)19)13(26-16)11(23-9(3)18)7-21-8(2)17/h11,13-15H,5-7H2,1-4H3/t11-,13+,14+,15-,16-/m1/s1.
What are the key properties of [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate?
[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate has a molecular weight of 374.34 g/mol, XLogP of -0.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 100973043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).