(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one

C13H16O3 — CID 50897592

IUPAC(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one
SMILESO=C1OC2(CCCCC2)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C13H16O3/c14-12-10-8-4-5-9(15-8)11(10)13(16-12)6-2-1-3-7-13/h4-5,8-11H,1-3,6-7H2/t8-,9+,10-,11-/m0/s1
InChIKeyZILICKUDXJNNLU-VLEAKVRGSA-N
MW220.27 g/mol
LogP1.82
Rot. Bonds

About (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one

(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one (PubChem CID 50897592) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one
PubChem CID50897592
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one
SMILESO=C1OC2(CCCCC2)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C13H16O3/c14-12-10-8-4-5-9(15-8)11(10)13(16-12)6-2-1-3-7-13/h4-5,8-11H,1-3,6-7H2/t8-,9+,10-,11-/m0/s1
InChIKeyZILICKUDXJNNLU-VLEAKVRGSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one?
The IUPAC name of (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one (CID 50897592) is (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one.
What is the SMILES notation for (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one?
The canonical SMILES for (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one is O=C1OC2(CCCCC2)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2O1.
What is the InChIKey of (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one?
The InChIKey is ZILICKUDXJNNLU-VLEAKVRGSA-N. The full InChI is InChI=1S/C13H16O3/c14-12-10-8-4-5-9(15-8)11(10)13(16-12)6-2-1-3-7-13/h4-5,8-11H,1-3,6-7H2/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one?
(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one is sourced from PubChem (CID 50897592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).