(1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione

C12H18O2 — CID 53360068

IUPAC(1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione
SMILESCC(C)[C@H]1CC[C@@]2(C)CC(=O)[C@@H]1C2=O
InChIInChI=1S/C12H18O2/c1-7(2)8-4-5-12(3)6-9(13)10(8)11(12)14/h7-8,10H,4-6H2,1-3H3/t8-,10-,12+/m1/s1
InChIKeyBFSLCPLCOBANDJ-UISBYWKRSA-N
MW194.27 g/mol
LogP2.22
Rot. Bonds1

About (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione

(1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione (PubChem CID 53360068) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione.

Molecular Properties

Compound Name(1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione
PubChem CID53360068
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione
SMILESCC(C)[C@H]1CC[C@@]2(C)CC(=O)[C@@H]1C2=O
InChIInChI=1S/C12H18O2/c1-7(2)8-4-5-12(3)6-9(13)10(8)11(12)14/h7-8,10H,4-6H2,1-3H3/t8-,10-,12+/m1/s1
InChIKeyBFSLCPLCOBANDJ-UISBYWKRSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,8-dihydroxy-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 72974282
trans-(2S,5S)-5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one
CID 71587112
1,1-dimethyl-3,4-di(propan-2-yl)cyclohexane
CID 18735015
(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-6-one
CID 177452385
(4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
CID 95565261
(1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one
CID 162922719
(4aS,6R,8aR)-4a,8a-dimethyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 11031401
3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
CID 12972800
(3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10607477
(1S,3R,6R,7S,9R)-3,6-dimethyl-9-propan-2-yltricyclo[4.3.1.03,7]decane-2,5-dione
CID 10681215
(1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one
CID 53360555
methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate
CID 177418994

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione?
The IUPAC name of (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione (CID 53360068) is (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione.
What is the SMILES notation for (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione?
The canonical SMILES for (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione is CC(C)[C@H]1CC[C@@]2(C)CC(=O)[C@@H]1C2=O.
What is the InChIKey of (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione?
The InChIKey is BFSLCPLCOBANDJ-UISBYWKRSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(2)8-4-5-12(3)6-9(13)10(8)11(12)14/h7-8,10H,4-6H2,1-3H3/t8-,10-,12+/m1/s1.
What are the key properties of (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione?
(1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione has a molecular weight of 194.27 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-1-methyl-4-propan-2-ylbicyclo[3.2.1]octane-6,8-dione is sourced from PubChem (CID 53360068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).