3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

C25H34O4 — CID 23424627

IUPAC3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCC(=C\Cc1ccccc1)/C=C(\C)CC(C)CC1(C)CC2(C)OC(=O)CC2OO1
InChIInChI=1S/C25H34O4/c1-18(11-12-21-9-7-6-8-10-21)13-19(2)14-20(3)16-24(4)17-25(5)22(28-29-24)15-23(26)27-25/h6-11,13,20,22H,12,14-17H2,1-5H3/b18-11+,19-13+
InChIKeyUYFIHBHPIJKAMI-NWLVNBMCSA-N
MW398.54 g/mol
LogP5.72
Rot. Bonds7

About 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (PubChem CID 23424627) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
PubChem CID23424627
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCC(=C\Cc1ccccc1)/C=C(\C)CC(C)CC1(C)CC2(C)OC(=O)CC2OO1
InChIInChI=1S/C25H34O4/c1-18(11-12-21-9-7-6-8-10-21)13-19(2)14-20(3)16-24(4)17-25(5)22(28-29-24)15-23(26)27-25/h6-11,13,20,22H,12,14-17H2,1-5H3/b18-11+,19-13+
InChIKeyUYFIHBHPIJKAMI-NWLVNBMCSA-N
XLogP5.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The IUPAC name of 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (CID 23424627) is 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.
What is the SMILES notation for 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is CC(=C\Cc1ccccc1)/C=C(\C)CC(C)CC1(C)CC2(C)OC(=O)CC2OO1.
What is the InChIKey of 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The InChIKey is UYFIHBHPIJKAMI-NWLVNBMCSA-N. The full InChI is InChI=1S/C25H34O4/c1-18(11-12-21-9-7-6-8-10-21)13-19(2)14-20(3)16-24(4)17-25(5)22(28-29-24)15-23(26)27-25/h6-11,13,20,22H,12,14-17H2,1-5H3/b18-11+,19-13+.
What are the key properties of 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one has a molecular weight of 398.54 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a-dimethyl-3-[(4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 23424627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).