(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one

C10H14O — CID 10057675

IUPAC(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one
SMILESCC1=CC(=O)[C@@H]2[C@H](C1)C2(C)C
InChIInChI=1S/C10H14O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h5,7,9H,4H2,1-3H3/t7-,9-/m0/s1
InChIKeyWDILKLCBAXJFIA-CBAPKCEASA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one

(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10057675) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one
PubChem CID10057675
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one
SMILESCC1=CC(=O)[C@@H]2[C@H](C1)C2(C)C
InChIInChI=1S/C10H14O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h5,7,9H,4H2,1-3H3/t7-,9-/m0/s1
InChIKeyWDILKLCBAXJFIA-CBAPKCEASA-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,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one (CID 10057675) is (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one is CC1=CC(=O)[C@@H]2[C@H](C1)C2(C)C.
What is the InChIKey of (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is WDILKLCBAXJFIA-CBAPKCEASA-N. The full InChI is InChI=1S/C10H14O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h5,7,9H,4H2,1-3H3/t7-,9-/m0/s1.
What are the key properties of (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one?
(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-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,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10057675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).