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

C26H35NO4 — CID 92552685

IUPAC(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1ccc2c(c1)OC1(CCN(C[C@@H](O)c3ccc(C(C)(C)C)cc3)CC1)C[C@@H]2O
InChIInChI=1S/C26H35NO4/c1-25(2,3)19-7-5-18(6-8-19)23(29)17-27-13-11-26(12-14-27)16-22(28)21-10-9-20(30-4)15-24(21)31-26/h5-10,15,22-23,28-29H,11-14,16-17H2,1-4H3/t22-,23+/m0/s1
InChIKeyIKJLLNCWLKORQM-XZOQPEGZSA-N
MW425.57 g/mol
LogP4.38
Rot. Bonds4

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

(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 92552685) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID92552685
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESCOc1ccc2c(c1)OC1(CCN(C[C@@H](O)c3ccc(C(C)(C)C)cc3)CC1)C[C@@H]2O
InChIInChI=1S/C26H35NO4/c1-25(2,3)19-7-5-18(6-8-19)23(29)17-27-13-11-26(12-14-27)16-22(28)21-10-9-20(30-4)15-24(21)31-26/h5-10,15,22-23,28-29H,11-14,16-17H2,1-4H3/t22-,23+/m0/s1
InChIKeyIKJLLNCWLKORQM-XZOQPEGZSA-N
XLogP4.38
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92552683
(4R)-1'-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503554
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
N-[4-[(1R)-1-hydroxy-2-[(4R)-4-hydroxy-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]propanamide
CID 92585590
6-chloro-1'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46966086
6-chloro-1'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677571
(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104948800
(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503726
(4S)-1'-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503752
(4R)-1'-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501848
(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-azepane]-4-ol
CID 104948786

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 92552685) is (4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is COc1ccc2c(c1)OC1(CCN(C[C@@H](O)c3ccc(C(C)(C)C)cc3)CC1)C[C@@H]2O.
What is the InChIKey of (4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is IKJLLNCWLKORQM-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H35NO4/c1-25(2,3)19-7-5-18(6-8-19)23(29)17-27-13-11-26(12-14-27)16-22(28)21-10-9-20(30-4)15-24(21)31-26/h5-10,15,22-23,28-29H,11-14,16-17H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of (4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4S)-1'-[(2S)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 425.57 g/mol, XLogP of 4.38, 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-(4-tert-butylphenyl)-2-hydroxyethyl]-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 92552685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).