(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C11H16O — CID 23310174

IUPAC(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCC1(C)[C@@H]2C=CC(=O)[C@]1(C)CC2
InChIInChI=1S/C11H16O/c1-10(2)8-4-5-9(12)11(10,3)7-6-8/h4-5,8H,6-7H2,1-3H3/t8-,11+/m1/s1
InChIKeyZSZFKHLQKIUVGD-KCJUWKMLSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds

About (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 23310174) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID23310174
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCC1(C)[C@@H]2C=CC(=O)[C@]1(C)CC2
InChIInChI=1S/C11H16O/c1-10(2)8-4-5-9(12)11(10,3)7-6-8/h4-5,8H,6-7H2,1-3H3/t8-,11+/m1/s1
InChIKeyZSZFKHLQKIUVGD-KCJUWKMLSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 23310174) is (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CC1(C)[C@@H]2C=CC(=O)[C@]1(C)CC2.
What is the InChIKey of (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is ZSZFKHLQKIUVGD-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O/c1-10(2)8-4-5-9(12)11(10,3)7-6-8/h4-5,8H,6-7H2,1-3H3/t8-,11+/m1/s1.
What are the key properties of (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 23310174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).