[(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate

C18H24O10 — CID 101267305

IUPAC[(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
SMILESCC(=O)O[C@H](/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)C[C@@](O)(OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C18H24O10/c1-10(25-11(2)19)18(24,28-13(4)21)9-14(26-12(3)20)5-7-16-15(22)6-8-17(23)27-16/h5-8,10,14-16,22,24H,9H2,1-4H3/b7-5+/t10-,14+,15-,16-,18+/m0/s1
InChIKeyXPJKRRDFFPYURY-GJNHSSSJSA-N
MW400.38 g/mol
LogP-0.09
Rot. Bonds8

About [(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate

[(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate (PubChem CID 101267305) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is [(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
PubChem CID101267305
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name[(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
SMILESCC(=O)O[C@H](/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)C[C@@](O)(OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C18H24O10/c1-10(25-11(2)19)18(24,28-13(4)21)9-14(26-12(3)20)5-7-16-15(22)6-8-17(23)27-16/h5-8,10,14-16,22,24H,9H2,1-4H3/b7-5+/t10-,14+,15-,16-,18+/m0/s1
InChIKeyXPJKRRDFFPYURY-GJNHSSSJSA-N
XLogP-0.09
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate?
The IUPAC name of [(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate (CID 101267305) is [(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate.
What is the SMILES notation for [(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate?
The canonical SMILES for [(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate is CC(=O)O[C@H](/C=C/[C@@H]1OC(=O)C=C[C@@H]1O)C[C@@](O)(OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate?
The InChIKey is XPJKRRDFFPYURY-GJNHSSSJSA-N. The full InChI is InChI=1S/C18H24O10/c1-10(25-11(2)19)18(24,28-13(4)21)9-14(26-12(3)20)5-7-16-15(22)6-8-17(23)27-16/h5-8,10,14-16,22,24H,9H2,1-4H3/b7-5+/t10-,14+,15-,16-,18+/m0/s1.
What are the key properties of [(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate?
[(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate has a molecular weight of 400.38 g/mol, XLogP of -0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R,5S)-3,5-diacetyloxy-3-hydroxy-7-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate is sourced from PubChem (CID 101267305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).