[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate

C16H22O8 — CID 124871464

IUPAC[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/[C@H](O)[C@@H](O)[C@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O
InChIInChI=1S/C16H22O8/c1-9(22-10(2)17)13(23-11(3)18)8-7-12(19)16(21)14-5-4-6-15(20)24-14/h4,6-9,12-14,16,19,21H,5H2,1-3H3/b8-7+/t9-,12+,13+,14-,16-/m1/s1
InChIKeyRAZHULSADOGMPF-STXQWHITSA-N
MW342.34 g/mol
LogP0.02
Rot. Bonds7

About [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate

[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate (PubChem CID 124871464) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
PubChem CID124871464
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/[C@H](O)[C@@H](O)[C@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O
InChIInChI=1S/C16H22O8/c1-9(22-10(2)17)13(23-11(3)18)8-7-12(19)16(21)14-5-4-6-15(20)24-14/h4,6-9,12-14,16,19,21H,5H2,1-3H3/b8-7+/t9-,12+,13+,14-,16-/m1/s1
InChIKeyRAZHULSADOGMPF-STXQWHITSA-N
XLogP0.02
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 124871462
[(E,2R,3S,6R,7S)-3-acetyloxy-7-hydroxy-6-methoxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 26211058
[(E,2S,3R,6S,7S)-3-acetyloxy-6,7-dihydroxy-7-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 163071586
[(1R,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 10107481
[(1R,2R)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate
CID 44566800
[5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate
CID 162903220
2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
CID 100918704
(2S)-2-[(1S,2R)-1,2-dihydroxyhexyl]-2,3-dihydropyran-6-one
CID 101248046
[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
CID 162971676
(2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,3-dihydropyran-6-one
CID 11780673
2-[(1R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
CID 118584259
[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate
CID 11808267

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
The IUPAC name of [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate (CID 124871464) is [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate.
What is the SMILES notation for [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
The canonical SMILES for [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate is CC(=O)O[C@@H](/C=C/[C@H](O)[C@@H](O)[C@H]1CC=CC(=O)O1)[C@@H](C)OC(C)=O.
What is the InChIKey of [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
The InChIKey is RAZHULSADOGMPF-STXQWHITSA-N. The full InChI is InChI=1S/C16H22O8/c1-9(22-10(2)17)13(23-11(3)18)8-7-12(19)16(21)14-5-4-6-15(20)24-14/h4,6-9,12-14,16,19,21H,5H2,1-3H3/b8-7+/t9-,12+,13+,14-,16-/m1/s1.
What are the key properties of [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
[(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate has a molecular weight of 342.34 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate is sourced from PubChem (CID 124871464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).