(1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one

C18H22O2 — CID 134973985

IUPAC(1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one
SMILESO=C1C=C[C@H]2O[C@@H]1C1=C(C=CC1)C21CCCCCCC1
InChIInChI=1S/C18H22O2/c19-15-9-10-16-18(11-4-2-1-3-5-12-18)14-8-6-7-13(14)17(15)20-16/h6,8-10,16-17H,1-5,7,11-12H2/t16-,17-/m1/s1
InChIKeyIJJQTTDDZRAEOT-IAGOWNOFSA-N
MW270.37 g/mol
LogP3.88
Rot. Bonds

About (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one

(1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one (PubChem CID 134973985) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one.

Molecular Properties

Compound Name(1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one
PubChem CID134973985
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one
SMILESO=C1C=C[C@H]2O[C@@H]1C1=C(C=CC1)C21CCCCCCC1
InChIInChI=1S/C18H22O2/c19-15-9-10-16-18(11-4-2-1-3-5-12-18)14-8-6-7-13(14)17(15)20-16/h6,8-10,16-17H,1-5,7,11-12H2/t16-,17-/m1/s1
InChIKeyIJJQTTDDZRAEOT-IAGOWNOFSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one?
The IUPAC name of (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one (CID 134973985) is (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one.
What is the SMILES notation for (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one?
The canonical SMILES for (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one is O=C1C=C[C@H]2O[C@@H]1C1=C(C=CC1)C21CCCCCCC1.
What is the InChIKey of (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one?
The InChIKey is IJJQTTDDZRAEOT-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H22O2/c19-15-9-10-16-18(11-4-2-1-3-5-12-18)14-8-6-7-13(14)17(15)20-16/h6,8-10,16-17H,1-5,7,11-12H2/t16-,17-/m1/s1.
What are the key properties of (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one?
(1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one has a molecular weight of 270.37 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-spiro[12-oxatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene-7,1'-cyclooctane]-11-one is sourced from PubChem (CID 134973985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).