(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C23H28ClNO3 — CID 51502028

IUPAC(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(Cl)c(C)cc2O3)cc1
InChIInChI=1S/C23H28ClNO3/c1-15-3-5-17(6-4-15)21(27)14-25-9-7-23(8-10-25)13-20(26)18-12-19(24)16(2)11-22(18)28-23/h3-6,11-12,20-21,26-27H,7-10,13-14H2,1-2H3/t20-,21-/m1/s1
InChIKeyHMNPXFXUPBWCOM-NHCUHLMSSA-N
MW401.93 g/mol
LogP4.34
Rot. Bonds3

About (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 51502028) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID51502028
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(Cl)c(C)cc2O3)cc1
InChIInChI=1S/C23H28ClNO3/c1-15-3-5-17(6-4-15)21(27)14-25-9-7-23(8-10-25)13-20(26)18-12-19(24)16(2)11-22(18)28-23/h3-6,11-12,20-21,26-27H,7-10,13-14H2,1-2H3/t20-,21-/m1/s1
InChIKeyHMNPXFXUPBWCOM-NHCUHLMSSA-N
XLogP4.34
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-6-chloro-1'-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503614
(4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501944
(4S)-6-chloro-1'-[(2R)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92558580
6-chloro-1'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677571
1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677605
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503568
6-chloro-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955204
6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955249
1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677569
(4S)-1'-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502176
(4S)-1'-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502094
(4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501934

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 51502028) is (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is Cc1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2cc(Cl)c(C)cc2O3)cc1.
What is the InChIKey of (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is HMNPXFXUPBWCOM-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-15-3-5-17(6-4-15)21(27)14-25-9-7-23(8-10-25)13-20(26)18-12-19(24)16(2)11-22(18)28-23/h3-6,11-12,20-21,26-27H,7-10,13-14H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 401.93 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 51502028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).