(2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone

C22H31NO4 — CID 135114988

IUPAC(2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
SMILESCOc1cccc2c1C1(CCN(C(=O)[C@H](O)C3CCCCC3)CC1)OCC2
InChIInChI=1S/C22H31NO4/c1-26-18-9-5-8-16-10-15-27-22(19(16)18)11-13-23(14-12-22)21(25)20(24)17-6-3-2-4-7-17/h5,8-9,17,20,24H,2-4,6-7,10-15H2,1H3/t20-/m1/s1
InChIKeyKOJWEIRWWDKMQF-HXUWFJFHSA-N
MW373.49 g/mol
LogP3.03
Rot. Bonds3

About (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone

(2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone (PubChem CID 135114988) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
PubChem CID135114988
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
SMILESCOc1cccc2c1C1(CCN(C(=O)[C@H](O)C3CCCCC3)CC1)OCC2
InChIInChI=1S/C22H31NO4/c1-26-18-9-5-8-16-10-15-27-22(19(16)18)11-13-23(14-12-22)21(25)20(24)17-6-3-2-4-7-17/h5,8-9,17,20,24H,2-4,6-7,10-15H2,1H3/t20-/m1/s1
InChIKeyKOJWEIRWWDKMQF-HXUWFJFHSA-N
XLogP3.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone (CID 135114988) is (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone is COc1cccc2c1C1(CCN(C(=O)[C@H](O)C3CCCCC3)CC1)OCC2.
What is the InChIKey of (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
The InChIKey is KOJWEIRWWDKMQF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31NO4/c1-26-18-9-5-8-16-10-15-27-22(19(16)18)11-13-23(14-12-22)21(25)20(24)17-6-3-2-4-7-17/h5,8-9,17,20,24H,2-4,6-7,10-15H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
(2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone has a molecular weight of 373.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 135114988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).