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

C16H22O9 — CID 14212696

IUPAC(3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
SMILESC=CC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H22O9/c1-6-12-14(22-9(3)18)16(24-11(5)20)15(23-10(4)19)13(25-12)7-21-8(2)17/h6,12-16H,1,7H2,2-5H3
InChIKeyDYQFHYNHOSNSDR-UHFFFAOYSA-N
MW358.34 g/mol
LogP0.30
Rot. Bonds6

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

(3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate (PubChem CID 14212696) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
PubChem CID14212696
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name(3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
SMILESC=CC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H22O9/c1-6-12-14(22-9(3)18)16(24-11(5)20)15(23-10(4)19)13(25-12)7-21-8(2)17/h6,12-16H,1,7H2,2-5H3
InChIKeyDYQFHYNHOSNSDR-UHFFFAOYSA-N
XLogP0.30
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
CID 10387847
3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-1-propene
CID 11793622
[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate
CID 11079842
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate
CID 102309674
[(2S,5S)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
CID 163410453
[(2R,5R)-5-[(2S)-2-acetyloxybut-3-enyl]oxolan-2-yl]methyl acetate
CID 168266628
5,6,7,9-Tetra-O-acetyl-4,8-anhydro-1,2,3-trideoxy-D-glycero-D-gulo-non-1-enitol
CID 11132445
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
6,7-dideoxy-1,2,3,4-tetraacetate-L-galacto-hept-6-enopyranose
CID 58013660
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-fluoro-4-prop-2-enoxyoxan-2-yl]methyl acetate
CID 54544351
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxan-2-yl]methyl acetate
CID 10738022
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(E)-prop-1-enyl]oxan-2-yl]methyl acetate
CID 10883206

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate (CID 14212696) is (3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate is C=CC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate?
The InChIKey is DYQFHYNHOSNSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O9/c1-6-12-14(22-9(3)18)16(24-11(5)20)15(23-10(4)19)13(25-12)7-21-8(2)17/h6,12-16H,1,7H2,2-5H3.
What are the key properties of (3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate has a molecular weight of 358.34 g/mol, XLogP of 0.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-ethenyloxan-2-yl)methyl acetate is sourced from PubChem (CID 14212696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).