spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]

C9H12O3 — CID 12581317

IUPACspiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
SMILESC1COC2(CC3C4OC4CC32)O1
InChIInChI=1S/C9H12O3/c1-2-11-9(10-1)4-5-6(9)3-7-8(5)12-7/h5-8H,1-4H2
InChIKeyIHFHTGNFDZHEGR-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.54
Rot. Bonds

About spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]

spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane] (PubChem CID 12581317) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane].

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
PubChem CID12581317
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namespiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
SMILESC1COC2(CC3C4OC4CC32)O1
InChIInChI=1S/C9H12O3/c1-2-11-9(10-1)4-5-6(9)3-7-8(5)12-7/h5-8H,1-4H2
InChIKeyIHFHTGNFDZHEGR-UHFFFAOYSA-N
XLogP0.54
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.54
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-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
The IUPAC name of spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane] (CID 12581317) is spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane].
What is the SMILES notation for spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
The canonical SMILES for spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane] is C1COC2(CC3C4OC4CC32)O1.
What is the InChIKey of spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
The InChIKey is IHFHTGNFDZHEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-11-9(10-1)4-5-6(9)3-7-8(5)12-7/h5-8H,1-4H2.
What are the key properties of spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane] has a molecular weight of 168.19 g/mol, XLogP of 0.54, 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-2,7'-3-oxatricyclo[4.2.0.02,4]octane] is sourced from PubChem (CID 12581317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).