4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane]

C13H18O4 — CID 20724005

IUPAC4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane]
SMILESC1CC2OC2CC1C1OC2(CCC3OC3C2)O1
InChIInChI=1S/C13H18O4/c1-2-8-10(14-8)5-7(1)12-16-13(17-12)4-3-9-11(6-13)15-9/h7-12H,1-6H2
InChIKeyVEKYPEPBCJFEKR-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.57
Rot. Bonds1

About 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane]

4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane] (PubChem CID 20724005) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane].

Molecular Properties

Compound Name4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane]
PubChem CID20724005
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane]
SMILESC1CC2OC2CC1C1OC2(CCC3OC3C2)O1
InChIInChI=1S/C13H18O4/c1-2-8-10(14-8)5-7(1)12-16-13(17-12)4-3-9-11(6-13)15-9/h7-12H,1-6H2
InChIKeyVEKYPEPBCJFEKR-UHFFFAOYSA-N
XLogP1.57
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane]?
The IUPAC name of 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane] (CID 20724005) is 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane].
What is the SMILES notation for 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane]?
The canonical SMILES for 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane] is C1CC2OC2CC1C1OC2(CCC3OC3C2)O1.
What is the InChIKey of 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane]?
The InChIKey is VEKYPEPBCJFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-8-10(14-8)5-7(1)12-16-13(17-12)4-3-9-11(6-13)15-9/h7-12H,1-6H2.
What are the key properties of 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane]?
4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane] has a molecular weight of 238.28 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxabicyclo[4.1.0]heptan-3-yl)spiro[1,3-dioxetane-2,3'-7-oxabicyclo[4.1.0]heptane] is sourced from PubChem (CID 20724005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).