(E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid

C22H30O7 — CID 10787508

IUPAC(E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
SMILESCC(/C=C/C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/C(=O)O)=C\C(C)CCCCC(C)O
InChIInChI=1S/C22H30O7/c1-15(6-4-5-7-17(3)23)14-16(2)8-12-21(26)29-19-10-13-22(27)28-18(19)9-11-20(24)25/h8-15,17-19,23H,4-7H2,1-3H3,(H,24,25)/b11-9+,12-8+,16-14+/t15?,17?,18-,19-/m0/s1
InChIKeyJDUDUAQYAOKPNE-LGFSKDTGSA-N
MW406.48 g/mol
LogP3.10
Rot. Bonds11

About (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid

(E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid (PubChem CID 10787508) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
PubChem CID10787508
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
SMILESCC(/C=C/C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/C(=O)O)=C\C(C)CCCCC(C)O
InChIInChI=1S/C22H30O7/c1-15(6-4-5-7-17(3)23)14-16(2)8-12-21(26)29-19-10-13-22(27)28-18(19)9-11-20(24)25/h8-15,17-19,23H,4-7H2,1-3H3,(H,24,25)/b11-9+,12-8+,16-14+/t15?,17?,18-,19-/m0/s1
InChIKeyJDUDUAQYAOKPNE-LGFSKDTGSA-N
XLogP3.10
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid (CID 10787508) is (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid is CC(/C=C/C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/C(=O)O)=C\C(C)CCCCC(C)O.
What is the InChIKey of (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The InChIKey is JDUDUAQYAOKPNE-LGFSKDTGSA-N. The full InChI is InChI=1S/C22H30O7/c1-15(6-4-5-7-17(3)23)14-16(2)8-12-21(26)29-19-10-13-22(27)28-18(19)9-11-20(24)25/h8-15,17-19,23H,4-7H2,1-3H3,(H,24,25)/b11-9+,12-8+,16-14+/t15?,17?,18-,19-/m0/s1.
What are the key properties of (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
(E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3S)-3-[(2E,4E)-11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 10787508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).