[(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid

C17H26O11 — CID 142342506

IUPAC[(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)OC[C@@H]1CC(OC(C)=O)[C@@H]2OC(=O)C(C)C2O1
InChIInChI=1S/C13H18O7.2C2H4O2/c1-6-11-12(20-13(6)16)10(18-8(3)15)4-9(19-11)5-17-7(2)14;2*1-2(3)4/h6,9-12H,4-5H2,1-3H3;2*1H3,(H,3,4)/t6?,9-,10?,11?,12-;;/m0../s1
InChIKeyKWCRMXNTOIEYHB-MGBJSCAISA-N
MW406.38 g/mol
LogP0.38
Rot. Bonds3

About [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid

[(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid (PubChem CID 142342506) has the molecular formula C17H26O11 and a molecular weight of 406.38 g/mol. Its IUPAC name is [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid.

Molecular Properties

Compound Name[(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid
PubChem CID142342506
Molecular FormulaC17H26O11
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name[(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)OC[C@@H]1CC(OC(C)=O)[C@@H]2OC(=O)C(C)C2O1
InChIInChI=1S/C13H18O7.2C2H4O2/c1-6-11-12(20-13(6)16)10(18-8(3)15)4-9(19-11)5-17-7(2)14;2*1-2(3)4/h6,9-12H,4-5H2,1-3H3;2*1H3,(H,3,4)/t6?,9-,10?,11?,12-;;/m0../s1
InChIKeyKWCRMXNTOIEYHB-MGBJSCAISA-N
XLogP0.38
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid with MolForge

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Related Compounds

[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 57268816
(5-acetyloxy-6-hydroxyoxan-2-yl)methyl acetate
CID 142113480
(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid
CID 10856544
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate
CID 102286991
[(2S,4R,5R)-4-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461363
(5-hydroxy-4-methoxy-6-methyloxan-2-yl)methyl acetate
CID 145462771

Frequently Asked Questions

What is the IUPAC name of [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid?
The IUPAC name of [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid (CID 142342506) is [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid.
What is the SMILES notation for [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid?
The canonical SMILES for [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid is CC(=O)O.CC(=O)O.CC(=O)OC[C@@H]1CC(OC(C)=O)[C@@H]2OC(=O)C(C)C2O1.
What is the InChIKey of [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid?
The InChIKey is KWCRMXNTOIEYHB-MGBJSCAISA-N. The full InChI is InChI=1S/C13H18O7.2C2H4O2/c1-6-11-12(20-13(6)16)10(18-8(3)15)4-9(19-11)5-17-7(2)14;2*1-2(3)4/h6,9-12H,4-5H2,1-3H3;2*1H3,(H,3,4)/t6?,9-,10?,11?,12-;;/m0../s1.
What are the key properties of [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid?
[(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid has a molecular weight of 406.38 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7aS)-7-acetyloxy-3-methyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate;acetic acid is sourced from PubChem (CID 142342506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).