(1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one

C11H14O2 — CID 130956159

IUPAC(1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESCC1=CC(=O)[C@]23CCC[C@H]2C[C@H]1O3
InChIInChI=1S/C11H14O2/c1-7-5-10(12)11-4-2-3-8(11)6-9(7)13-11/h5,8-9H,2-4,6H2,1H3/t8-,9+,11-/m0/s1
InChIKeyZDIQMLPYEVYGQZ-NGZCFLSTSA-N
MW178.23 g/mol
LogP1.84
Rot. Bonds

About (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one

(1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one (PubChem CID 130956159) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one.

Molecular Properties

Compound Name(1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
PubChem CID130956159
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESCC1=CC(=O)[C@]23CCC[C@H]2C[C@H]1O3
InChIInChI=1S/C11H14O2/c1-7-5-10(12)11-4-2-3-8(11)6-9(7)13-11/h5,8-9H,2-4,6H2,1H3/t8-,9+,11-/m0/s1
InChIKeyZDIQMLPYEVYGQZ-NGZCFLSTSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The IUPAC name of (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one (CID 130956159) is (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one.
What is the SMILES notation for (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The canonical SMILES for (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one is CC1=CC(=O)[C@]23CCC[C@H]2C[C@H]1O3.
What is the InChIKey of (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The InChIKey is ZDIQMLPYEVYGQZ-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-5-10(12)11-4-2-3-8(11)6-9(7)13-11/h5,8-9H,2-4,6H2,1H3/t8-,9+,11-/m0/s1.
What are the key properties of (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one?
(1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one has a molecular weight of 178.23 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-8-methyl-11-oxatricyclo[5.3.1.01,5]undec-8-en-10-one is sourced from PubChem (CID 130956159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).