[(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

C16H22O9 — CID 163071586

IUPAC[(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
SMILESCC(=O)O[C@@H](C)[C@@H](/C=C/[C@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O
InChIInChI=1S/C16H22O9/c1-8(23-9(2)17)13(24-10(3)18)6-4-11(19)15(22)16-12(20)5-7-14(21)25-16/h4-8,11-13,15-16,19-20,22H,1-3H3/b6-4+/t8-,11-,12-,13+,15-,16+/m0/s1
InChIKeyPCDJZLPEHZPIJA-SIDSEQNVSA-N
MW358.34 g/mol
LogP-1.01
Rot. Bonds7

About [(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

[(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 (PubChem CID 163071586) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163071586
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name[(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
SMILESCC(=O)O[C@@H](C)[C@@H](/C=C/[C@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O
InChIInChI=1S/C16H22O9/c1-8(23-9(2)17)13(24-10(3)18)6-4-11(19)15(22)16-12(20)5-7-14(21)25-16/h4-8,11-13,15-16,19-20,22H,1-3H3/b6-4+/t8-,11-,12-,13+,15-,16+/m0/s1
InChIKeyPCDJZLPEHZPIJA-SIDSEQNVSA-N
XLogP-1.01
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H](C)[C@@H](/C=C/[C@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is PCDJZLPEHZPIJA-SIDSEQNVSA-N. The full InChI is InChI=1S/C16H22O9/c1-8(23-9(2)17)13(24-10(3)18)6-4-11(19)15(22)16-12(20)5-7-14(21)25-16/h4-8,11-13,15-16,19-20,22H,1-3H3/b6-4+/t8-,11-,12-,13+,15-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 358.34 g/mol, XLogP of -1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163071586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).