(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C22H26ClNO4 — CID 51503554

IUPAC(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1ccc2c(c1)OC1(CCN(C[C@@H](O)c3ccc(Cl)cc3)CC1)C[C@H]2O
InChIInChI=1S/C22H26ClNO4/c1-27-17-6-7-18-19(25)13-22(28-21(18)12-17)8-10-24(11-9-22)14-20(26)15-2-4-16(23)5-3-15/h2-7,12,19-20,25-26H,8-11,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyYQEYMLMMDKTXRW-WOJBJXKFSA-N
MW403.91 g/mol
LogP3.73
Rot. Bonds4

About (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 51503554) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID51503554
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1ccc2c(c1)OC1(CCN(C[C@@H](O)c3ccc(Cl)cc3)CC1)C[C@H]2O
InChIInChI=1S/C22H26ClNO4/c1-27-17-6-7-18-19(25)13-22(28-21(18)12-17)8-10-24(11-9-22)14-20(26)15-2-4-16(23)5-3-15/h2-7,12,19-20,25-26H,8-11,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyYQEYMLMMDKTXRW-WOJBJXKFSA-N
XLogP3.73
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92552685
6-chloro-1'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46966086
1'-[2-hydroxy-2-(4-phenylphenyl)ethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955215
(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
6-chloro-1'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677571
N-[4-[(1R)-1-hydroxy-2-[(4R)-4-hydroxy-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]propanamide
CID 92585590
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
(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92552683
(4S)-6-chloro-1'-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503614
1'-[2-(4-chlorophenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677569
(4S)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503590

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 51503554) is (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is COc1ccc2c(c1)OC1(CCN(C[C@@H](O)c3ccc(Cl)cc3)CC1)C[C@H]2O.
What is the InChIKey of (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is YQEYMLMMDKTXRW-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-27-17-6-7-18-19(25)13-22(28-21(18)12-17)8-10-24(11-9-22)14-20(26)15-2-4-16(23)5-3-15/h2-7,12,19-20,25-26H,8-11,13-14H2,1H3/t19-,20-/m1/s1.
What are the key properties of (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 403.91 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 51503554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).