3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

C26H40O4 — CID 85102952

IUPAC3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCC(CCCCCCc1ccccc1)CC(C)CC1(C)CC2(C)OC(=O)CC2OO1
InChIInChI=1S/C26H40O4/c1-20(12-8-5-6-9-13-22-14-10-7-11-15-22)16-21(2)18-25(3)19-26(4)23(29-30-25)17-24(27)28-26/h7,10-11,14-15,20-21,23H,5-6,8-9,12-13,16-19H2,1-4H3
InChIKeyBFGVFWWNBPNNKE-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.42
Rot. Bonds11

About 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (PubChem CID 85102952) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
PubChem CID85102952
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCC(CCCCCCc1ccccc1)CC(C)CC1(C)CC2(C)OC(=O)CC2OO1
InChIInChI=1S/C26H40O4/c1-20(12-8-5-6-9-13-22-14-10-7-11-15-22)16-21(2)18-25(3)19-26(4)23(29-30-25)17-24(27)28-26/h7,10-11,14-15,20-21,23H,5-6,8-9,12-13,16-19H2,1-4H3
InChIKeyBFGVFWWNBPNNKE-UHFFFAOYSA-N
XLogP6.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.42
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'}

Analyze 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
CID 5273615
(1R,5R,9R,11S)-5-(hydroxymethyl)-12,12-dimethyl-9-(6-phenylhexyl)-4,8,15-trioxabicyclo[9.3.1]pentadecane-3,7-dione
CID 168299224
2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid
CID 127043574
Plakortolide
CID 6475980
(3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyl-oct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one
CID 6475981
Plakortolide G
CID 6475982
Plakortolide E
CID 6712220
Plakortolide D
CID 10047540
Plakortolide ether
CID 10248725
Plakortolide B
CID 10408826
trans-(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 44372196
(3R,4aS,7aS)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 10620329

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The IUPAC name of 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (CID 85102952) is 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.
What is the SMILES notation for 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is CC(CCCCCCc1ccccc1)CC(C)CC1(C)CC2(C)OC(=O)CC2OO1.
What is the InChIKey of 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The InChIKey is BFGVFWWNBPNNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-20(12-8-5-6-9-13-22-14-10-7-11-15-22)16-21(2)18-25(3)19-26(4)23(29-30-25)17-24(27)28-26/h7,10-11,14-15,20-21,23H,5-6,8-9,12-13,16-19H2,1-4H3.
What are the key properties of 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one has a molecular weight of 416.60 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-10-phenyldecyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 85102952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).