(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate

C18H24O13 — CID 59841759

IUPAC(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C18H24O13/c1-8(19)25-7-14-18(30-12(5)23,31-13(6)24)16(27-10(3)21)15(26-9(2)20)17(29-14)28-11(4)22/h14-17H,7H2,1-6H3
InChIKeyAIMSNOYMQHFZEG-UHFFFAOYSA-N
MW448.38 g/mol
LogP-0.48
Rot. Bonds7

About (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate

(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate (PubChem CID 59841759) has the molecular formula C18H24O13 and a molecular weight of 448.38 g/mol. Its IUPAC name is (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
PubChem CID59841759
Molecular FormulaC18H24O13
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C18H24O13/c1-8(19)25-7-14-18(30-12(5)23,31-13(6)24)16(27-10(3)21)15(26-9(2)20)17(29-14)28-11(4)22/h14-17H,7H2,1-6H3
InChIKeyAIMSNOYMQHFZEG-UHFFFAOYSA-N
XLogP-0.48
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 134871594
[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate
CID 132917873
[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
CID 70667370
[(2R,3S,4R,5R,6S)-3-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 70224636
[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 23241411
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(1R,2S,3R,4S,5R,6S)-2,3,4,5,6-pentaacetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 23241412
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate
CID 123811631
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 23256639
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate (CID 59841759) is (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1(OC(C)=O)OC(C)=O.
What is the InChIKey of (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate?
The InChIKey is AIMSNOYMQHFZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O13/c1-8(19)25-7-14-18(30-12(5)23,31-13(6)24)16(27-10(3)21)15(26-9(2)20)17(29-14)28-11(4)22/h14-17H,7H2,1-6H3.
What are the key properties of (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate?
(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate has a molecular weight of 448.38 g/mol, XLogP of -0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 59841759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).