methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

C26H32O7 — CID 10813685

IUPACmethyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C/C=C/c1ccc2c(c1)O[C@@]1(CO2)O[C@@H](C=C(C)C)OC1(C)C
InChIInChI=1S/C26H32O7/c1-17(2)13-23-32-25(4,5)26(33-23)16-30-21-12-11-19(14-22(21)31-26)10-8-9-18(3)20(15-28-6)24(27)29-7/h8-15,23H,16H2,1-7H3/b10-8+,18-9-,20-15+/t23-,26-/m0/s1
InChIKeyUKZBFRLDRGPOEJ-OKMGOCAHSA-N
MW456.54 g/mol
LogP4.93
Rot. Bonds6

About methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (PubChem CID 10813685) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
PubChem CID10813685
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Namemethyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C/C=C/c1ccc2c(c1)O[C@@]1(CO2)O[C@@H](C=C(C)C)OC1(C)C
InChIInChI=1S/C26H32O7/c1-17(2)13-23-32-25(4,5)26(33-23)16-30-21-12-11-19(14-22(21)31-26)10-8-9-18(3)20(15-28-6)24(27)29-7/h8-15,23H,16H2,1-7H3/b10-8+,18-9-,20-15+/t23-,26-/m0/s1
InChIKeyUKZBFRLDRGPOEJ-OKMGOCAHSA-N
XLogP4.93
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The IUPAC name of methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (CID 10813685) is methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is CO/C=C(C(=O)OC)\C(C)=C/C=C/c1ccc2c(c1)O[C@@]1(CO2)O[C@@H](C=C(C)C)OC1(C)C.
What is the InChIKey of methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The InChIKey is UKZBFRLDRGPOEJ-OKMGOCAHSA-N. The full InChI is InChI=1S/C26H32O7/c1-17(2)13-23-32-25(4,5)26(33-23)16-30-21-12-11-19(14-22(21)31-26)10-8-9-18(3)20(15-28-6)24(27)29-7/h8-15,23H,16H2,1-7H3/b10-8+,18-9-,20-15+/t23-,26-/m0/s1.
What are the key properties of methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate has a molecular weight of 456.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is sourced from PubChem (CID 10813685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).