(1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one

C9H12O — CID 101347395

IUPAC(1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one
SMILESC[C@@H]1C[C@H]2C=C[C@H](C2)C1=O
InChIInChI=1S/C9H12O/c1-6-4-7-2-3-8(5-7)9(6)10/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m1/s1
InChIKeyDNZDYQJEAYUREJ-BWZBUEFSSA-N
MW136.19 g/mol
LogP1.79
Rot. Bonds

About (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one

(1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one (PubChem CID 101347395) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one
PubChem CID101347395
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one
SMILESC[C@@H]1C[C@H]2C=C[C@H](C2)C1=O
InChIInChI=1S/C9H12O/c1-6-4-7-2-3-8(5-7)9(6)10/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m1/s1
InChIKeyDNZDYQJEAYUREJ-BWZBUEFSSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-bicyclo[2.2.1]hept-5-en-2-one
CID 139246523
bicyclo[2.2.1]hept-5-en-2-one;ethene
CID 67271465
3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one
CID 157328915
(1R,4R)-bicyclo[2.2.1]hept-2-en-7-one
CID 50919073
(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one
CID 102181044
(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one
CID 131138904
(1S,3S,4R)-3-[(1R,2R,4R)-2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl]bicyclo[2.2.1]hept-5-en-2-one
CID 14756710
(1S,8S)-tricyclo[6.2.1.02,6]undeca-2(6),9-dien-3-one
CID 131041323
trans-(2R,4R)-2-methoxy-4-methylcyclobutan-1-one
CID 102057332
trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
CID 102330787
5-ethoxybicyclo[2.2.1]hept-2-en-7-one
CID 172740801
5-ethylidenebicyclo[2.2.1]hept-2-ene;formic acid
CID 70426120

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one (CID 101347395) is (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one is C[C@@H]1C[C@H]2C=C[C@H](C2)C1=O.
What is the InChIKey of (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is DNZDYQJEAYUREJ-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H12O/c1-6-4-7-2-3-8(5-7)9(6)10/h2-3,6-8H,4-5H2,1H3/t6-,7-,8-/m1/s1.
What are the key properties of (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one?
(1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 136.19 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-3-methylbicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 101347395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).