(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

C25H32O4 — CID 11811378

IUPAC(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESC/C(=C\C=C\CCC/C=C/c1ccccc1)C[C@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1
InChIInChI=1S/C25H32O4/c1-20(13-9-6-4-5-7-10-14-21-15-11-8-12-16-21)18-24(2)19-25(3)22(28-29-24)17-23(26)27-25/h6,8-16,22H,4-5,7,17-19H2,1-3H3/b9-6+,14-10+,20-13+/t22-,24+,25-/m0/s1
InChIKeyCPCDZHAAYWQQMM-BFTVFCNYSA-N
MW396.53 g/mol
LogP5.95
Rot. Bonds8

About (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (PubChem CID 11811378) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
PubChem CID11811378
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESC/C(=C\C=C\CCC/C=C/c1ccccc1)C[C@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1
InChIInChI=1S/C25H32O4/c1-20(13-9-6-4-5-7-10-14-21-15-11-8-12-16-21)18-24(2)19-25(3)22(28-29-24)17-23(26)27-25/h6,8-16,22H,4-5,7,17-19H2,1-3H3/b9-6+,14-10+,20-13+/t22-,24+,25-/m0/s1
InChIKeyCPCDZHAAYWQQMM-BFTVFCNYSA-N
XLogP5.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The IUPAC name of (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (CID 11811378) is (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.
What is the SMILES notation for (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is C/C(=C\C=C\CCC/C=C/c1ccccc1)C[C@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1.
What is the InChIKey of (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The InChIKey is CPCDZHAAYWQQMM-BFTVFCNYSA-N. The full InChI is InChI=1S/C25H32O4/c1-20(13-9-6-4-5-7-10-14-21-15-11-8-12-16-21)18-24(2)19-25(3)22(28-29-24)17-23(26)27-25/h6,8-16,22H,4-5,7,17-19H2,1-3H3/b9-6+,14-10+,20-13+/t22-,24+,25-/m0/s1.
What are the key properties of (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one has a molecular weight of 396.53 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 11811378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).