(4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

C25H31NO3 — CID 51503838

IUPAC(4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESO[C@@H](CN1CCC2(CC1)C[C@H](O)c1ccccc1O2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H31NO3/c27-22-16-25(29-24-8-4-3-7-21(22)24)11-13-26(14-12-25)17-23(28)20-10-9-18-5-1-2-6-19(18)15-20/h3-4,7-10,15,22-23,27-28H,1-2,5-6,11-14,16-17H2/t22-,23-/m0/s1
InChIKeyOXSDXEJQZORRNL-GOTSBHOMSA-N
MW393.53 g/mol
LogP3.95
Rot. Bonds3

About (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol

(4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (PubChem CID 51503838) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
PubChem CID51503838
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
SMILESO[C@@H](CN1CCC2(CC1)C[C@H](O)c1ccccc1O2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H31NO3/c27-22-16-25(29-24-8-4-3-7-21(22)24)11-13-26(14-12-25)17-23(28)20-10-9-18-5-1-2-6-19(18)15-20/h3-4,7-10,15,22-23,27-28H,1-2,5-6,11-14,16-17H2/t22-,23-/m0/s1
InChIKeyOXSDXEJQZORRNL-GOTSBHOMSA-N
XLogP3.95
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503834
(4R)-1'-[(2S)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503836
1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966092
(4R)-1'-[(2R)-2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 51503826
(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
1'-(2-hydroxy-2-phenylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 16677629
1-[4-[(1R)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]pyrrolidin-2-one
CID 51590555
1'-(2-hydroxy-2-phenylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966057
(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503372
(4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 92571800
(4S)-1'-[(2S)-2-hydroxy-2-phenylethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51501934
(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502138

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol (CID 51503838) is (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is O[C@@H](CN1CCC2(CC1)C[C@H](O)c1ccccc1O2)c1ccc2c(c1)CCCC2.
What is the InChIKey of (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
The InChIKey is OXSDXEJQZORRNL-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H31NO3/c27-22-16-25(29-24-8-4-3-7-21(22)24)11-13-26(14-12-25)17-23(28)20-10-9-18-5-1-2-6-19(18)15-20/h3-4,7-10,15,22-23,27-28H,1-2,5-6,11-14,16-17H2/t22-,23-/m0/s1.
What are the key properties of (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol?
(4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol has a molecular weight of 393.53 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 51503838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).