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

C24H36O4 — CID 6712220

IUPAC(3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESC[C@@]1(CCCCCCCCCCc2ccccc2)C[C@@]2(C)OC(=O)C[C@H]2OO1
InChIInChI=1S/C24H36O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3/t21-,23-,24-/m1/s1
InChIKeyLBCVLXZWFGNXOB-GMKZXUHWSA-N
MW388.55 g/mol
LogP5.92
Rot. Bonds11

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

(3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (PubChem CID 6712220) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name(3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
PubChem CID6712220
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESC[C@@]1(CCCCCCCCCCc2ccccc2)C[C@@]2(C)OC(=O)C[C@H]2OO1
InChIInChI=1S/C24H36O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3/t21-,23-,24-/m1/s1
InChIKeyLBCVLXZWFGNXOB-GMKZXUHWSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.92
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The IUPAC name of (3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (CID 6712220) is (3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-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-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for (3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is C[C@@]1(CCCCCCCCCCc2ccccc2)C[C@@]2(C)OC(=O)C[C@H]2OO1.
What is the InChIKey of (3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The InChIKey is LBCVLXZWFGNXOB-GMKZXUHWSA-N. The full InChI is InChI=1S/C24H36O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,21H,3-8,10,13-14,17-19H2,1-2H3/t21-,23-,24-/m1/s1.
What are the key properties of (3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
(3R,4aR,7aR)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one has a molecular weight of 388.55 g/mol, XLogP of 5.92, 11 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-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 6712220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).