(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

C9H14O3 — CID 139260404

IUPAC(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCCCC[C@H]1OC(=O)[C@]2(C)O[C@H]12
InChIInChI=1S/C9H14O3/c1-3-4-5-6-7-9(2,12-7)8(10)11-6/h6-7H,3-5H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyZBZASWQGXADTDF-ZXFLCMHBSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds3

About (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 139260404) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID139260404
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCCCC[C@H]1OC(=O)[C@]2(C)O[C@H]12
InChIInChI=1S/C9H14O3/c1-3-4-5-6-7-9(2,12-7)8(10)11-6/h6-7H,3-5H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyZBZASWQGXADTDF-ZXFLCMHBSA-N
XLogP1.26
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 139260404) is (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is CCCC[C@H]1OC(=O)[C@]2(C)O[C@H]12.
What is the InChIKey of (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is ZBZASWQGXADTDF-ZXFLCMHBSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-6-7-9(2,12-7)8(10)11-6/h6-7H,3-5H2,1-2H3/t6-,7-,9-/m1/s1.
What are the key properties of (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 139260404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).