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

C25H31NO4 — CID 46966092

IUPAC1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
SMILESOc1ccc2c(c1)C(O)CC1(CCN(CC(O)c3ccc4c(c3)CCCC4)CC1)O2
InChIInChI=1S/C25H31NO4/c27-20-7-8-24-21(14-20)22(28)15-25(30-24)9-11-26(12-10-25)16-23(29)19-6-5-17-3-1-2-4-18(17)13-19/h5-8,13-14,22-23,27-29H,1-4,9-12,15-16H2
InChIKeyDIPNPKADAGYUON-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.66
Rot. Bonds3

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

1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol (PubChem CID 46966092) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol.

Molecular Properties

Compound Name1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
PubChem CID46966092
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
SMILESOc1ccc2c(c1)C(O)CC1(CCN(CC(O)c3ccc4c(c3)CCCC4)CC1)O2
InChIInChI=1S/C25H31NO4/c27-20-7-8-24-21(14-20)22(28)15-25(30-24)9-11-26(12-10-25)16-23(29)19-6-5-17-3-1-2-4-18(17)13-19/h5-8,13-14,22-23,27-29H,1-4,9-12,15-16H2
InChIKeyDIPNPKADAGYUON-UHFFFAOYSA-N
XLogP3.66
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(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
(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-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 51502184
1'-(2-hydroxy-2-phenylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966057
(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
(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)-6-fluoro-1'-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503486
(4S)-1'-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502094
(4S)-1'-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92571797

Frequently Asked Questions

What is the IUPAC name of 1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
The IUPAC name of 1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol (CID 46966092) is 1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol.
What is the SMILES notation for 1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
The canonical SMILES for 1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol is Oc1ccc2c(c1)C(O)CC1(CCN(CC(O)c3ccc4c(c3)CCCC4)CC1)O2.
What is the InChIKey of 1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
The InChIKey is DIPNPKADAGYUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c27-20-7-8-24-21(14-20)22(28)15-25(30-24)9-11-26(12-10-25)16-23(29)19-6-5-17-3-1-2-4-18(17)13-19/h5-8,13-14,22-23,27-29H,1-4,9-12,15-16H2.
What are the key properties of 1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol has a molecular weight of 409.53 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol is sourced from PubChem (CID 46966092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).