(1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one

C11H16O2 — CID 11819643

IUPAC(1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one
SMILESO=C1CC[C@]23CCCC[C@H]2C[C@H]1O3
InChIInChI=1S/C11H16O2/c12-9-4-6-11-5-2-1-3-8(11)7-10(9)13-11/h8,10H,1-7H2/t8-,10+,11+/m0/s1
InChIKeyLBGIGZPVPXAGQK-JMJZKYOTSA-N
MW180.25 g/mol
LogP2.07
Rot. Bonds

About (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one

(1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one (PubChem CID 11819643) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one.

Molecular Properties

Compound Name(1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one
PubChem CID11819643
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one
SMILESO=C1CC[C@]23CCCC[C@H]2C[C@H]1O3
InChIInChI=1S/C11H16O2/c12-9-4-6-11-5-2-1-3-8(11)7-10(9)13-11/h8,10H,1-7H2/t8-,10+,11+/m0/s1
InChIKeyLBGIGZPVPXAGQK-JMJZKYOTSA-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 (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one?
The IUPAC name of (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one (CID 11819643) is (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one.
What is the SMILES notation for (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one?
The canonical SMILES for (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one is O=C1CC[C@]23CCCC[C@H]2C[C@H]1O3.
What is the InChIKey of (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one?
The InChIKey is LBGIGZPVPXAGQK-JMJZKYOTSA-N. The full InChI is InChI=1S/C11H16O2/c12-9-4-6-11-5-2-1-3-8(11)7-10(9)13-11/h8,10H,1-7H2/t8-,10+,11+/m0/s1.
What are the key properties of (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one?
(1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-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 (1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one is sourced from PubChem (CID 11819643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).