(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one

C10H14O2 — CID 101453700

IUPAC(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
SMILESO=C1O[C@@H]2CC[C@H]1[C@H]1CCC[C@H]12
InChIInChI=1S/C10H14O2/c11-10-8-4-5-9(12-10)7-3-1-2-6(7)8/h6-9H,1-5H2/t6-,7+,8-,9+/m0/s1
InChIKeyRYHKTNOSGDURBM-UYXSQOIJSA-N
MW166.22 g/mol
LogP1.74
Rot. Bonds

About (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one

(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 101453700) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
PubChem CID101453700
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
SMILESO=C1O[C@@H]2CC[C@H]1[C@H]1CCC[C@H]12
InChIInChI=1S/C10H14O2/c11-10-8-4-5-9(12-10)7-3-1-2-6(7)8/h6-9H,1-5H2/t6-,7+,8-,9+/m0/s1
InChIKeyRYHKTNOSGDURBM-UYXSQOIJSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one?
The IUPAC name of (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one (CID 101453700) is (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one.
What is the SMILES notation for (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one?
The canonical SMILES for (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one is O=C1O[C@@H]2CC[C@H]1[C@H]1CCC[C@H]12.
What is the InChIKey of (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one?
The InChIKey is RYHKTNOSGDURBM-UYXSQOIJSA-N. The full InChI is InChI=1S/C10H14O2/c11-10-8-4-5-9(12-10)7-3-1-2-6(7)8/h6-9H,1-5H2/t6-,7+,8-,9+/m0/s1.
What are the key properties of (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one?
(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 166.22 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 101453700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).