[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

C25H36O7 — CID 11282322

IUPAC[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESCC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)C/C(C)=C/C=O)=C\[C@@H](CO)CCO
InChIInChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9+/t19-,20-,21-,22+,25+/m0/s1
InChIKeyPRTVRCOTGRINLU-KQFAVRCNSA-N
MW448.56 g/mol
LogP3.07
Rot. Bonds13

About [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (PubChem CID 11282322) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
PubChem CID11282322
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESCC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)C/C(C)=C/C=O)=C\[C@@H](CO)CCO
InChIInChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9+/t19-,20-,21-,22+,25+/m0/s1
InChIKeyPRTVRCOTGRINLU-KQFAVRCNSA-N
XLogP3.07
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The IUPAC name of [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (CID 11282322) is [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.
What is the SMILES notation for [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The canonical SMILES for [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is CC(/C=C/C(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](C)C[C@@H](C)C/C(C)=C/C=O)=C\[C@@H](CO)CCO.
What is the InChIKey of [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The InChIKey is PRTVRCOTGRINLU-KQFAVRCNSA-N. The full InChI is InChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9+/t19-,20-,21-,22+,25+/m0/s1.
What are the key properties of [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate has a molecular weight of 448.56 g/mol, XLogP of 3.07, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is sourced from PubChem (CID 11282322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).