ethyl (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

C21H26O9 — CID 102242817

IUPACethyl (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
SMILESCCOC(=O)/C=C/C=C/C1([C@H]2C[C@@H](C3C=CC(=O)O3)OC(=O)O2)COC(C)(C)OC1
InChIInChI=1S/C21H26O9/c1-4-25-17(22)7-5-6-10-21(12-26-20(2,3)27-13-21)16-11-15(29-19(24)30-16)14-8-9-18(23)28-14/h5-10,14-16H,4,11-13H2,1-3H3/b7-5+,10-6+/t14?,15-,16+/m0/s1
InChIKeyLQUSOUVAOYTHKN-ZLBGYACQSA-N
MW422.43 g/mol
LogP2.21
Rot. Bonds6

About ethyl (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

ethyl (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 102242817) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is ethyl (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 Nameethyl (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 CID102242817
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C/C=C/C1([C@H]2C[C@@H](C3C=CC(=O)O3)OC(=O)O2)COC(C)(C)OC1
InChIInChI=1S/C21H26O9/c1-4-25-17(22)7-5-6-10-21(12-26-20(2,3)27-13-21)16-11-15(29-19(24)30-16)14-8-9-18(23)28-14/h5-10,14-16H,4,11-13H2,1-3H3/b7-5+,10-6+/t14?,15-,16+/m0/s1
InChIKeyLQUSOUVAOYTHKN-ZLBGYACQSA-N
XLogP2.21
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.21
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 ethyl (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 ethyl (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 ethyl (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 102242817) is ethyl (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 ethyl (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 ethyl (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 CCOC(=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 ethyl (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 LQUSOUVAOYTHKN-ZLBGYACQSA-N. The full InChI is InChI=1S/C21H26O9/c1-4-25-17(22)7-5-6-10-21(12-26-20(2,3)27-13-21)16-11-15(29-19(24)30-16)14-8-9-18(23)28-14/h5-10,14-16H,4,11-13H2,1-3H3/b7-5+,10-6+/t14?,15-,16+/m0/s1.
What are the key properties of ethyl (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?
ethyl (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 422.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 102242817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).