methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate

C20H24O9 — CID 102242816

IUPACmethyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C1([C@H]2C[C@@H](C3C=CC(=O)O3)OC(=O)O2)COC(C)(C)OC1
InChIInChI=1S/C20H24O9/c1-19(2)25-11-20(12-26-19,9-5-4-6-16(21)24-3)15-10-14(28-18(23)29-15)13-7-8-17(22)27-13/h4-9,13-15H,10-12H2,1-3H3/b6-4+,9-5+/t13?,14-,15+/m0/s1
InChIKeyORIWUMPRKWQNIR-AVRQXOGSSA-N
MW408.40 g/mol
LogP1.82
Rot. Bonds5

About methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate

methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate (PubChem CID 102242816) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate
PubChem CID102242816
Molecular FormulaC20H24O9
Molecular Weight408.40 g/mol
Exact Mass408.14
IUPAC Namemethyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C1([C@H]2C[C@@H](C3C=CC(=O)O3)OC(=O)O2)COC(C)(C)OC1
InChIInChI=1S/C20H24O9/c1-19(2)25-11-20(12-26-19,9-5-4-6-16(21)24-3)15-10-14(28-18(23)29-15)13-7-8-17(22)27-13/h4-9,13-15H,10-12H2,1-3H3/b6-4+,9-5+/t13?,14-,15+/m0/s1
InChIKeyORIWUMPRKWQNIR-AVRQXOGSSA-N
XLogP1.82
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate (CID 102242816) is methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate is COC(=O)/C=C/C=C/C1([C@H]2C[C@@H](C3C=CC(=O)O3)OC(=O)O2)COC(C)(C)OC1.
What is the InChIKey of methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate?
The InChIKey is ORIWUMPRKWQNIR-AVRQXOGSSA-N. The full InChI is InChI=1S/C20H24O9/c1-19(2)25-11-20(12-26-19,9-5-4-6-16(21)24-3)15-10-14(28-18(23)29-15)13-7-8-17(22)27-13/h4-9,13-15H,10-12H2,1-3H3/b6-4+,9-5+/t13?,14-,15+/m0/s1.
What are the key properties of methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate?
methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate has a molecular weight of 408.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[2,2-dimethyl-5-[(4R,6S)-2-oxo-6-(5-oxo-2H-furan-2-yl)-1,3-dioxan-4-yl]-1,3-dioxan-5-yl]penta-2,4-dienoate is sourced from PubChem (CID 102242816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).