(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C24H31NO4 — CID 51503726

IUPAC(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1cccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)c1
InChIInChI=1S/C24H31NO4/c1-16-11-20-21(26)14-24(29-23(20)12-17(16)2)7-9-25(10-8-24)15-22(27)18-5-4-6-19(13-18)28-3/h4-6,11-13,21-22,26-27H,7-10,14-15H2,1-3H3/t21-,22+/m0/s1
InChIKeyOAHMNRCHVPFMQI-FCHUYYIVSA-N
MW397.52 g/mol
LogP3.70
Rot. Bonds4

About (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 51503726) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID51503726
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1cccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)c1
InChIInChI=1S/C24H31NO4/c1-16-11-20-21(26)14-24(29-23(20)12-17(16)2)7-9-25(10-8-24)15-22(27)18-5-4-6-19(13-18)28-3/h4-6,11-13,21-22,26-27H,7-10,14-15H2,1-3H3/t21-,22+/m0/s1
InChIKeyOAHMNRCHVPFMQI-FCHUYYIVSA-N
XLogP3.70
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503752
(4S)-1'-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92554899
(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502138
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-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955249
1'-[2-hydroxy-2-(4-phenylphenyl)ethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955215
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503554
(4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501944
(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92552685
(4S)-1'-[(2S)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503842

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 51503726) is (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is COc1cccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)c1.
What is the InChIKey of (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is OAHMNRCHVPFMQI-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H31NO4/c1-16-11-20-21(26)14-24(29-23(20)12-17(16)2)7-9-25(10-8-24)15-22(27)18-5-4-6-19(13-18)28-3/h4-6,11-13,21-22,26-27H,7-10,14-15H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 397.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 51503726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).