(1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one

C10H14O — CID 12835791

IUPAC(1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one
SMILESCC1(C)[C@@H]2C=CC(=O)CC[C@@H]21
InChIInChI=1S/C10H14O/c1-10(2)8-5-3-7(11)4-6-9(8)10/h3,5,8-9H,4,6H2,1-2H3/t8-,9+/m1/s1
InChIKeyKWJOKSSVHGTBHD-BDAKNGLRSA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one

(1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one (PubChem CID 12835791) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one.

Molecular Properties

Compound Name(1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one
PubChem CID12835791
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one
SMILESCC1(C)[C@@H]2C=CC(=O)CC[C@@H]21
InChIInChI=1S/C10H14O/c1-10(2)8-5-3-7(11)4-6-9(8)10/h3,5,8-9H,4,6H2,1-2H3/t8-,9+/m1/s1
InChIKeyKWJOKSSVHGTBHD-BDAKNGLRSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one?
The IUPAC name of (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one (CID 12835791) is (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one.
What is the SMILES notation for (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one?
The canonical SMILES for (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one is CC1(C)[C@@H]2C=CC(=O)CC[C@@H]21.
What is the InChIKey of (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one?
The InChIKey is KWJOKSSVHGTBHD-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H14O/c1-10(2)8-5-3-7(11)4-6-9(8)10/h3,5,8-9H,4,6H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one?
(1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one has a molecular weight of 150.22 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one is sourced from PubChem (CID 12835791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).