(4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C25H33NO5 — CID 92554899

IUPAC(4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)cc1OC
InChIInChI=1S/C25H33NO5/c1-16-11-19-20(27)14-25(31-23(19)12-17(16)2)7-9-26(10-8-25)15-21(28)18-5-6-22(29-3)24(13-18)30-4/h5-6,11-13,20-21,27-28H,7-10,14-15H2,1-4H3/t20-,21-/m0/s1
InChIKeyDEMQNPMNPGBYCA-SFTDATJTSA-N
MW427.54 g/mol
LogP3.70
Rot. Bonds5

About (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 92554899) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID92554899
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name(4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)cc1OC
InChIInChI=1S/C25H33NO5/c1-16-11-19-20(27)14-25(31-23(19)12-17(16)2)7-9-26(10-8-25)15-21(28)18-5-6-22(29-3)24(13-18)30-4/h5-6,11-13,20-21,27-28H,7-10,14-15H2,1-4H3/t20-,21-/m0/s1
InChIKeyDEMQNPMNPGBYCA-SFTDATJTSA-N
XLogP3.70
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-1'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955249
(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503726
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
(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502138
(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
(4S)-1'-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502094
N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxy-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide
CID 51503404
(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502028
(4S)-6-chloro-1'-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503614
N-[5-[(1R)-2-[(4R)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1-hydroxyethyl]-2-methoxyphenyl]acetamide
CID 92550566

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 92554899) is (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is COc1ccc([C@@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)cc1OC.
What is the InChIKey of (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is DEMQNPMNPGBYCA-SFTDATJTSA-N. The full InChI is InChI=1S/C25H33NO5/c1-16-11-19-20(27)14-25(31-23(19)12-17(16)2)7-9-26(10-8-25)15-21(28)18-5-6-22(29-3)24(13-18)30-4/h5-6,11-13,20-21,27-28H,7-10,14-15H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 427.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 92554899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).