methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate

C23H40O7 — CID 6055165

IUPACmethyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C1OC(CC(OC)OC)C(C)C(O)C1C
InChIInChI=1S/C23H40O7/c1-13(10-9-11-14(2)23(26)29-8)20(24)16(4)22-17(5)21(25)15(3)18(30-22)12-19(27-6)28-7/h9-11,13,15-22,24-25H,12H2,1-8H3/b10-9+,14-11+
InChIKeyIUPRBAQOWNNLEG-QDCWQMMGSA-N
MW428.57 g/mol
LogP2.70
Rot. Bonds10

About methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate

methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate (PubChem CID 6055165) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate
PubChem CID6055165
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Namemethyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C1OC(CC(OC)OC)C(C)C(O)C1C
InChIInChI=1S/C23H40O7/c1-13(10-9-11-14(2)23(26)29-8)20(24)16(4)22-17(5)21(25)15(3)18(30-22)12-19(27-6)28-7/h9-11,13,15-22,24-25H,12H2,1-8H3/b10-9+,14-11+
InChIKeyIUPRBAQOWNNLEG-QDCWQMMGSA-N
XLogP2.70
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate (CID 6055165) is methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate is COC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C1OC(CC(OC)OC)C(C)C(O)C1C.
What is the InChIKey of methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate?
The InChIKey is IUPRBAQOWNNLEG-QDCWQMMGSA-N. The full InChI is InChI=1S/C23H40O7/c1-13(10-9-11-14(2)23(26)29-8)20(24)16(4)22-17(5)21(25)15(3)18(30-22)12-19(27-6)28-7/h9-11,13,15-22,24-25H,12H2,1-8H3/b10-9+,14-11+.
What are the key properties of methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate?
methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate has a molecular weight of 428.57 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-8-[6-(2,2-dimethoxyethyl)-4-hydroxy-3,5-dimethyloxan-2-yl]-7-hydroxy-2,6-dimethylnona-2,4-dienoate is sourced from PubChem (CID 6055165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).