1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

C20H26O6 — CID 142076654

IUPAC1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
SMILESC/C=C\C(=C/C)C1OC2COC(c3ccccc3)OC2C(C(O)CO)O1
InChIInChI=1S/C20H26O6/c1-3-8-13(4-2)20-24-16-12-23-19(14-9-6-5-7-10-14)26-18(16)17(25-20)15(22)11-21/h3-10,15-22H,11-12H2,1-2H3/b8-3-,13-4+
InChIKeyJXCJCMBSOQINMV-FDHJNFDVSA-N
MW362.42 g/mol
LogP2.09
Rot. Bonds5

About 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (PubChem CID 142076654) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
PubChem CID142076654
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
SMILESC/C=C\C(=C/C)C1OC2COC(c3ccccc3)OC2C(C(O)CO)O1
InChIInChI=1S/C20H26O6/c1-3-8-13(4-2)20-24-16-12-23-19(14-9-6-5-7-10-14)26-18(16)17(25-20)15(22)11-21/h3-10,15-22H,11-12H2,1-2H3/b8-3-,13-4+
InChIKeyJXCJCMBSOQINMV-FDHJNFDVSA-N
XLogP2.09
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1R)-1-[(4R,4aR,8aS)-6-(4-fluorophenyl)-2-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 23557643
(1R)-1-[(4R,4aR,8aS)-2,6-bis(3-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 20662858
(1R)-1-[(4R,4aR,8aS)-2-(2,4-dimethylphenyl)-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 20662867
1-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)ethane-1,2-diol
CID 143658402
2-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)propan-1-ol;ethane
CID 91105173
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)methanediol
CID 20701635
1-[2,6-bis(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 11502517
1-(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)ethane-1,2-diol;2,6-diphenyl-4-(2-phenyl-1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine;ethane;1-[5-hydroxy-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol;1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2,3-triol
CID 160567238
ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
(1R)-1-[(4R,4aR,8aS)-2-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 18666592

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (CID 142076654) is 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol is C/C=C\C(=C/C)C1OC2COC(c3ccccc3)OC2C(C(O)CO)O1.
What is the InChIKey of 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The InChIKey is JXCJCMBSOQINMV-FDHJNFDVSA-N. The full InChI is InChI=1S/C20H26O6/c1-3-8-13(4-2)20-24-16-12-23-19(14-9-6-5-7-10-14)26-18(16)17(25-20)15(22)11-21/h3-10,15-22H,11-12H2,1-2H3/b8-3-,13-4+.
What are the key properties of 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol has a molecular weight of 362.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 142076654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).