(4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C22H27NO3 — CID 51501934

IUPAC(4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccccc3)CC1)O2
InChIInChI=1S/C22H27NO3/c1-16-7-8-21-18(13-16)19(24)14-22(26-21)9-11-23(12-10-22)15-20(25)17-5-3-2-4-6-17/h2-8,13,19-20,24-25H,9-12,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyRHBAEUWDTMCWSD-VQTJNVASSA-N
MW353.46 g/mol
LogP3.38
Rot. Bonds3

About (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 51501934) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID51501934
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccccc3)CC1)O2
InChIInChI=1S/C22H27NO3/c1-16-7-8-21-18(13-16)19(24)14-22(26-21)9-11-23(12-10-22)15-20(25)17-5-3-2-4-6-17/h2-8,13,19-20,24-25H,9-12,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyRHBAEUWDTMCWSD-VQTJNVASSA-N
XLogP3.38
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol with MolForge

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Related Compounds

1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677569
1'-(2-hydroxy-2-phenylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966057
(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-(3-methoxyphenyl)ethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503752
1'-(2-hydroxy-2-phenylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677629
(4R)-1'-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502250
(4S)-1'-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502176
(4S)-6-chloro-1'-[(2R)-2-hydroxy-2-phenylethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501944
6-fluoro-1'-[2-hydroxy-2-(4-phenylphenyl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955217
(4R)-6-chloro-1'-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502028
1'-[2-(1-ethylindol-3-yl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16673676
(4R)-6-fluoro-1'-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503486

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 51501934) is (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is Cc1ccc2c(c1)[C@@H](O)CC1(CCN(C[C@@H](O)c3ccccc3)CC1)O2.
What is the InChIKey of (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is RHBAEUWDTMCWSD-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16-7-8-21-18(13-16)19(24)14-22(26-21)9-11-23(12-10-22)15-20(25)17-5-3-2-4-6-17/h2-8,13,19-20,24-25H,9-12,14-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 353.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 51501934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).