(1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]

C9H12O3 — CID 12581318

IUPAC(1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
SMILESC1COC2(C[C@H]3[C@H]4O[C@H]4C[C@H]32)O1
InChIInChI=1S/C9H12O3/c1-2-11-9(10-1)4-5-6(9)3-7-8(5)12-7/h5-8H,1-4H2/t5-,6-,7+,8-/m1/s1
InChIKeyIHFHTGNFDZHEGR-OOJXKGFFSA-N
MW168.19 g/mol
LogP0.54
Rot. Bonds

About (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]

(1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane] (PubChem CID 12581318) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane].

Molecular Properties

Compound Name(1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
PubChem CID12581318
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
SMILESC1COC2(C[C@H]3[C@H]4O[C@H]4C[C@H]32)O1
InChIInChI=1S/C9H12O3/c1-2-11-9(10-1)4-5-6(9)3-7-8(5)12-7/h5-8H,1-4H2/t5-,6-,7+,8-/m1/s1
InChIKeyIHFHTGNFDZHEGR-OOJXKGFFSA-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 (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
The IUPAC name of (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane] (CID 12581318) is (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane].
What is the SMILES notation for (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
The canonical SMILES for (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane] is C1COC2(C[C@H]3[C@H]4O[C@H]4C[C@H]32)O1.
What is the InChIKey of (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
The InChIKey is IHFHTGNFDZHEGR-OOJXKGFFSA-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/t5-,6-,7+,8-/m1/s1.
What are the key properties of (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
(1'R,2'R,4'S,6'R)-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 (1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane] is sourced from PubChem (CID 12581318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).