(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

C23H34O4 — CID 10248853

IUPAC(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCC(CCCCCCc1ccccc1)C[C@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1
InChIInChI=1S/C23H34O4/c1-18(11-7-4-5-8-12-19-13-9-6-10-14-19)16-22(2)17-23(3)20(26-27-22)15-21(24)25-23/h6,9-10,13-14,18,20H,4-5,7-8,11-12,15-17H2,1-3H3/t18?,20-,22+,23-/m0/s1
InChIKeyBJCREQAAFOADRC-OYVLRHCSSA-N
MW374.52 g/mol
LogP5.39
Rot. Bonds9

About (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (PubChem CID 10248853) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
PubChem CID10248853
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCC(CCCCCCc1ccccc1)C[C@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1
InChIInChI=1S/C23H34O4/c1-18(11-7-4-5-8-12-19-13-9-6-10-14-19)16-22(2)17-23(3)20(26-27-22)15-21(24)25-23/h6,9-10,13-14,18,20H,4-5,7-8,11-12,15-17H2,1-3H3/t18?,20-,22+,23-/m0/s1
InChIKeyBJCREQAAFOADRC-OYVLRHCSSA-N
XLogP5.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.39
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 (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one with MolForge

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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 (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The IUPAC name of (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (CID 10248853) is (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-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-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is CC(CCCCCCc1ccccc1)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-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The InChIKey is BJCREQAAFOADRC-OYVLRHCSSA-N. The full InChI is InChI=1S/C23H34O4/c1-18(11-7-4-5-8-12-19-13-9-6-10-14-19)16-22(2)17-23(3)20(26-27-22)15-21(24)25-23/h6,9-10,13-14,18,20H,4-5,7-8,11-12,15-17H2,1-3H3/t18?,20-,22+,23-/m0/s1.
What are the key properties of (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one has a molecular weight of 374.52 g/mol, XLogP of 5.39, 9 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-(2-methyl-8-phenyloctyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 10248853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).