spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]

C8H12O3 — CID 13062431

IUPACspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
SMILESC1COC2(CCC3OC3C2)O1
InChIInChI=1S/C8H12O3/c1-2-8(9-3-4-10-8)5-7-6(1)11-7/h6-7H,1-5H2
InChIKeyITIXASMVRIYQAP-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.68
Rot. Bonds

About spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]

spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] (PubChem CID 13062431) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane].

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
PubChem CID13062431
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namespiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
SMILESC1COC2(CCC3OC3C2)O1
InChIInChI=1S/C8H12O3/c1-2-8(9-3-4-10-8)5-7-6(1)11-7/h6-7H,1-5H2
InChIKeyITIXASMVRIYQAP-UHFFFAOYSA-N
XLogP0.68
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.68
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 spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]?
The IUPAC name of spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] (CID 13062431) is spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane].
What is the SMILES notation for spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]?
The canonical SMILES for spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] is C1COC2(CCC3OC3C2)O1.
What is the InChIKey of spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]?
The InChIKey is ITIXASMVRIYQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-8(9-3-4-10-8)5-7-6(1)11-7/h6-7H,1-5H2.
What are the key properties of spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]?
spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] has a molecular weight of 156.18 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] is sourced from PubChem (CID 13062431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).