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

C9H10O3 — CID 141236427

IUPAC(1'R,2'R,4'S,6'R)-spiro[1,3-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
SMILESC1=COC2(C[C@H]3[C@H]4O[C@H]4C[C@H]32)O1
InChIInChI=1S/C9H10O3/c1-2-11-9(10-1)4-5-6(9)3-7-8(5)12-7/h1-2,5-8H,3-4H2/t5-,6-,7+,8-/m1/s1
InChIKeyNNJCTGUQTSVQGG-OOJXKGFFSA-N
MW166.18 g/mol
LogP1.01
Rot. Bonds

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

(1'R,2'R,4'S,6'R)-spiro[1,3-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane] (PubChem CID 141236427) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1'R,2'R,4'S,6'R)-spiro[1,3-dioxole-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-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
PubChem CID141236427
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1'R,2'R,4'S,6'R)-spiro[1,3-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
SMILESC1=COC2(C[C@H]3[C@H]4O[C@H]4C[C@H]32)O1
InChIInChI=1S/C9H10O3/c1-2-11-9(10-1)4-5-6(9)3-7-8(5)12-7/h1-2,5-8H,3-4H2/t5-,6-,7+,8-/m1/s1
InChIKeyNNJCTGUQTSVQGG-OOJXKGFFSA-N
XLogP1.01
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.01
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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Related Compounds

(1'R,2'R,4'S,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
CID 12581318
Spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
CID 12581317
(1'R,2'S,4'R,6'R)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
CID 12581319
(6'S)-spiro[1,3-dioxolane-2,7'-3-oxatricyclo[4.2.0.02,4]octane]
CID 53916185

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,4'S,6'R)-spiro[1,3-dioxole-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-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane] (CID 141236427) is (1'R,2'R,4'S,6'R)-spiro[1,3-dioxole-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-dioxole-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-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane] is C1=COC2(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-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
The InChIKey is NNJCTGUQTSVQGG-OOJXKGFFSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-11-9(10-1)4-5-6(9)3-7-8(5)12-7/h1-2,5-8H,3-4H2/t5-,6-,7+,8-/m1/s1.
What are the key properties of (1'R,2'R,4'S,6'R)-spiro[1,3-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane]?
(1'R,2'R,4'S,6'R)-spiro[1,3-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane] has a molecular weight of 166.18 g/mol, XLogP of 1.01, 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-dioxole-2,7'-3-oxatricyclo[4.2.0.02,4]octane] is sourced from PubChem (CID 141236427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).