[(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

C17H24O8 — CID 26211058

IUPAC[(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
SMILESCO[C@H](/C=C/[C@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@@H](O)[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C17H24O8/c1-10(23-11(2)18)13(24-12(3)19)8-9-14(22-4)17(21)15-6-5-7-16(20)25-15/h5,7-10,13-15,17,21H,6H2,1-4H3/b9-8+/t10-,13+,14-,15+,17-/m1/s1
InChIKeySTNNWPKHRBGYMO-MFMCEQSCSA-N
MW356.37 g/mol
LogP0.67
Rot. Bonds8

About [(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

[(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 (PubChem CID 26211058) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID26211058
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name[(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
SMILESCO[C@H](/C=C/[C@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@@H](O)[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C17H24O8/c1-10(23-11(2)18)13(24-12(3)19)8-9-14(22-4)17(21)15-6-5-7-16(20)25-15/h5,7-10,13-15,17,21H,6H2,1-4H3/b9-8+/t10-,13+,14-,15+,17-/m1/s1
InChIKeySTNNWPKHRBGYMO-MFMCEQSCSA-N
XLogP0.67
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
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,6S,7R)-3-acetyloxy-6,7-dihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 124871464
[(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
[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
CID 162971676
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
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
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H](/C=C/[C@H](OC(C)=O)[C@@H](C)OC(C)=O)[C@@H](O)[C@@H]1CC=CC(=O)O1.
What is the InChIKey of [(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?
The InChIKey is STNNWPKHRBGYMO-MFMCEQSCSA-N. The full InChI is InChI=1S/C17H24O8/c1-10(23-11(2)18)13(24-12(3)19)8-9-14(22-4)17(21)15-6-5-7-16(20)25-15/h5,7-10,13-15,17,21H,6H2,1-4H3/b9-8+/t10-,13+,14-,15+,17-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 356.37 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 26211058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).