3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one

C15H25NO3 — CID 128894035

IUPAC3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one
SMILESCC(O)(CC(=O)N1CC2CCC(O)CC2C1)C1CC1
InChIInChI=1S/C15H25NO3/c1-15(19,12-3-4-12)7-14(18)16-8-10-2-5-13(17)6-11(10)9-16/h10-13,17,19H,2-9H2,1H3
InChIKeyXAVJEPCZAVGTTF-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.16
Rot. Bonds3

About 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one

3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one (PubChem CID 128894035) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one
PubChem CID128894035
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one
SMILESCC(O)(CC(=O)N1CC2CCC(O)CC2C1)C1CC1
InChIInChI=1S/C15H25NO3/c1-15(19,12-3-4-12)7-14(18)16-8-10-2-5-13(17)6-11(10)9-16/h10-13,17,19H,2-9H2,1H3
InChIKeyXAVJEPCZAVGTTF-UHFFFAOYSA-N
XLogP1.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 134380159
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 130804529
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130854488

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one?
The IUPAC name of 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one (CID 128894035) is 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one.
What is the SMILES notation for 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one?
The canonical SMILES for 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one is CC(O)(CC(=O)N1CC2CCC(O)CC2C1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one?
The InChIKey is XAVJEPCZAVGTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-15(19,12-3-4-12)7-14(18)16-8-10-2-5-13(17)6-11(10)9-16/h10-13,17,19H,2-9H2,1H3.
What are the key properties of 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one?
3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one has a molecular weight of 267.37 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-hydroxy-1-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-1-one is sourced from PubChem (CID 128894035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).