(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

C13H22O — CID 59108062

IUPAC(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC[C@H](C)C1CC[C@H]2C(=O)CCCC12
InChIInChI=1S/C13H22O/c1-3-9(2)10-7-8-12-11(10)5-4-6-13(12)14/h9-12H,3-8H2,1-2H3/t9-,10?,11?,12+/m0/s1
InChIKeyRICVHBWURSTLQK-WNYYMSAVSA-N
MW194.32 g/mol
LogP3.43
Rot. Bonds2

About (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one

(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (PubChem CID 59108062) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.

Molecular Properties

Compound Name(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
PubChem CID59108062
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
SMILESCC[C@H](C)C1CC[C@H]2C(=O)CCCC12
InChIInChI=1S/C13H22O/c1-3-9(2)10-7-8-12-11(10)5-4-6-13(12)14/h9-12H,3-8H2,1-2H3/t9-,10?,11?,12+/m0/s1
InChIKeyRICVHBWURSTLQK-WNYYMSAVSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one with MolForge

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Related Compounds

(3aR,7aR)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 90701468
(3aR,7aR)-1-[(E,2S)-6-methylhept-3-en-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 143126717
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(2S)-2-butan-2-ylcyclopentan-1-one
CID 89019015
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
(2S)-2-[(2S)-butan-2-yl]cyclohexan-1-one
CID 6992619
2-butan-2-ylcyclohexan-1-one;ethanol
CID 175323159
2-(2-ethylcyclohexyl)cycloheptan-1-one
CID 63861686
2-[2-(hydroxymethyl)butyl]cyclopentan-1-one
CID 174460442
(3R,3aS,7aS)-3-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10607477
1-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one
CID 163388924
2-[[butan-2-yl(ethyl)amino]methyl]cyclopentan-1-one
CID 62612200

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The IUPAC name of (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one (CID 59108062) is (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one.
What is the SMILES notation for (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The canonical SMILES for (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is CC[C@H](C)C1CC[C@H]2C(=O)CCCC12.
What is the InChIKey of (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
The InChIKey is RICVHBWURSTLQK-WNYYMSAVSA-N. The full InChI is InChI=1S/C13H22O/c1-3-9(2)10-7-8-12-11(10)5-4-6-13(12)14/h9-12H,3-8H2,1-2H3/t9-,10?,11?,12+/m0/s1.
What are the key properties of (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one?
(3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one has a molecular weight of 194.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-[(2S)-butan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-one is sourced from PubChem (CID 59108062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).