(1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one

C11H16O2 — CID 101096329

IUPAC(1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one
SMILESO=C1C[C@@H]2C[C@@]3(CCCC[C@@H]3O2)C1
InChIInChI=1S/C11H16O2/c12-8-5-9-7-11(6-8)4-2-1-3-10(11)13-9/h9-10H,1-7H2/t9-,10+,11-/m1/s1
InChIKeyCTKGAZYBNJFJLJ-OUAUKWLOSA-N
MW180.25 g/mol
LogP2.07
Rot. Bonds

About (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one

(1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one (PubChem CID 101096329) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one.

Molecular Properties

Compound Name(1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one
PubChem CID101096329
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one
SMILESO=C1C[C@@H]2C[C@@]3(CCCC[C@@H]3O2)C1
InChIInChI=1S/C11H16O2/c12-8-5-9-7-11(6-8)4-2-1-3-10(11)13-9/h9-10H,1-7H2/t9-,10+,11-/m1/s1
InChIKeyCTKGAZYBNJFJLJ-OUAUKWLOSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one?
The IUPAC name of (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one (CID 101096329) is (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one.
What is the SMILES notation for (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one?
The canonical SMILES for (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one is O=C1C[C@@H]2C[C@@]3(CCCC[C@@H]3O2)C1.
What is the InChIKey of (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one?
The InChIKey is CTKGAZYBNJFJLJ-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H16O2/c12-8-5-9-7-11(6-8)4-2-1-3-10(11)13-9/h9-10H,1-7H2/t9-,10+,11-/m1/s1.
What are the key properties of (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one?
(1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one has a molecular weight of 180.25 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S)-7-oxatricyclo[6.3.1.01,6]dodecan-10-one is sourced from PubChem (CID 101096329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).