(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane

C8H14O2 — CID 88956071

IUPAC(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCCC(C)[C@H]1OC[C@@H]2O[C@@H]21
InChIInChI=1S/C8H14O2/c1-3-5(2)7-8-6(10-8)4-9-7/h5-8H,3-4H2,1-2H3/t5?,6-,7+,8-/m0/s1
InChIKeyHWEHIPOQMNOHIO-VMEVTNHQSA-N
MW142.20 g/mol
LogP1.20
Rot. Bonds2

About (1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane

(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 88956071) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID88956071
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCCC(C)[C@H]1OC[C@@H]2O[C@@H]21
InChIInChI=1S/C8H14O2/c1-3-5(2)7-8-6(10-8)4-9-7/h5-8H,3-4H2,1-2H3/t5?,6-,7+,8-/m0/s1
InChIKeyHWEHIPOQMNOHIO-VMEVTNHQSA-N
XLogP1.20
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane (CID 88956071) is (1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane is CCC(C)[C@H]1OC[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is HWEHIPOQMNOHIO-VMEVTNHQSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-5(2)7-8-6(10-8)4-9-7/h5-8H,3-4H2,1-2H3/t5?,6-,7+,8-/m0/s1.
What are the key properties of (1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane?
(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 142.20 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 88956071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).