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

C22H30O6 — CID 139584819

IUPAC(E)-3-[(2S,3S)-3-[(2E,4E)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
SMILESCCCCCCC(C)/C=C(C)/C=C/C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/C(=O)O
InChIInChI=1S/C22H30O6/c1-4-5-6-7-8-16(2)15-17(3)9-13-21(25)28-19-11-14-22(26)27-18(19)10-12-20(23)24/h9-16,18-19H,4-8H2,1-3H3,(H,23,24)/b12-10+,13-9+,17-15+/t16?,18-,19-/m0/s1
InChIKeySZTWZPUAGRSHIP-MVUYCZRSSA-N
MW390.48 g/mol
LogP4.13
Rot. Bonds11

About (E)-3-[(2S,3S)-3-[(2E,4E)-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)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid (PubChem CID 139584819) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (E)-3-[(2S,3S)-3-[(2E,4E)-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)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
PubChem CID139584819
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(E)-3-[(2S,3S)-3-[(2E,4E)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
SMILESCCCCCCC(C)/C=C(C)/C=C/C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/C(=O)O
InChIInChI=1S/C22H30O6/c1-4-5-6-7-8-16(2)15-17(3)9-13-21(25)28-19-11-14-22(26)27-18(19)10-12-20(23)24/h9-16,18-19H,4-8H2,1-3H3,(H,23,24)/b12-10+,13-9+,17-15+/t16?,18-,19-/m0/s1
InChIKeySZTWZPUAGRSHIP-MVUYCZRSSA-N
XLogP4.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-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)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid (CID 139584819) is (E)-3-[(2S,3S)-3-[(2E,4E)-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)-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)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid is CCCCCCC(C)/C=C(C)/C=C/C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(2S,3S)-3-[(2E,4E)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The InChIKey is SZTWZPUAGRSHIP-MVUYCZRSSA-N. The full InChI is InChI=1S/C22H30O6/c1-4-5-6-7-8-16(2)15-17(3)9-13-21(25)28-19-11-14-22(26)27-18(19)10-12-20(23)24/h9-16,18-19H,4-8H2,1-3H3,(H,23,24)/b12-10+,13-9+,17-15+/t16?,18-,19-/m0/s1.
What are the key properties of (E)-3-[(2S,3S)-3-[(2E,4E)-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)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3S)-3-[(2E,4E)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 139584819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).