(3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine

C13H24O3 — CID 125472886

IUPAC(3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine
SMILESCCC(CC)C[C@]1(C)C[C@H]2CCO[C@H]2OO1
InChIInChI=1S/C13H24O3/c1-4-10(5-2)8-13(3)9-11-6-7-14-12(11)15-16-13/h10-12H,4-9H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyMLJUSMDUIZKSGQ-FRRDWIJNSA-N
MW228.33 g/mol
LogP3.29
Rot. Bonds4

About (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine

(3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine (PubChem CID 125472886) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine.

Molecular Properties

Compound Name(3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine
PubChem CID125472886
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine
SMILESCCC(CC)C[C@]1(C)C[C@H]2CCO[C@H]2OO1
InChIInChI=1S/C13H24O3/c1-4-10(5-2)8-13(3)9-11-6-7-14-12(11)15-16-13/h10-12H,4-9H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyMLJUSMDUIZKSGQ-FRRDWIJNSA-N
XLogP3.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine?
The IUPAC name of (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine (CID 125472886) is (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine.
What is the SMILES notation for (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine?
The canonical SMILES for (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine is CCC(CC)C[C@]1(C)C[C@H]2CCO[C@H]2OO1.
What is the InChIKey of (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine?
The InChIKey is MLJUSMDUIZKSGQ-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-10(5-2)8-13(3)9-11-6-7-14-12(11)15-16-13/h10-12H,4-9H2,1-3H3/t11-,12+,13-/m1/s1.
What are the key properties of (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine?
(3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine has a molecular weight of 228.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine is sourced from PubChem (CID 125472886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).