(3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 6475980

IUPAC(3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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)C[C@H](C)C[C@]1(C)C[C@@]2(C)OC(=O)C[C@H]2OO1
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+/t20-,22+,24+,25+/m0/s1
InChIKeyUYFIHBHPIJKAMI-DPPVTXMQSA-N
MW398.54 g/mol
LogP5.72
Rot. Bonds7

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

(3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 6475980) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 Name(3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 CID6475980
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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)C[C@H](C)C[C@]1(C)C[C@@]2(C)OC(=O)C[C@H]2OO1
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+/t20-,22+,24+,25+/m0/s1
InChIKeyUYFIHBHPIJKAMI-DPPVTXMQSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 (3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 6475980) is (3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 (3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 (3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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)C[C@H](C)C[C@]1(C)C[C@@]2(C)OC(=O)C[C@H]2OO1.
What is the InChIKey of (3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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-DPPVTXMQSA-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+/t20-,22+,24+,25+/m0/s1.
What are the key properties of (3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
(3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 (3R,4aR,7aR)-3,4a-dimethyl-3-[(2S,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 6475980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).