(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

C27H29NO4 — CID 92576668

IUPAC(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESO[C@H](CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCO2
InChIInChI=1S/C27H29NO4/c29-23-16-27(32-26-21-4-2-1-3-18(21)5-7-22(23)26)10-12-28(13-11-27)17-24(30)19-6-8-25-20(15-19)9-14-31-25/h1-8,15,23-24,29-30H,9-14,16-17H2/t23-,24+/m0/s1
InChIKeyHMHJSCHUAWZGCF-BJKOFHAPSA-N
MW431.53 g/mol
LogP4.16
Rot. Bonds3

About (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (PubChem CID 92576668) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
PubChem CID92576668
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESO[C@H](CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCO2
InChIInChI=1S/C27H29NO4/c29-23-16-27(32-26-21-4-2-1-3-18(21)5-7-22(23)26)10-12-28(13-11-27)17-24(30)19-6-8-25-20(15-19)9-14-31-25/h1-8,15,23-24,29-30H,9-14,16-17H2/t23-,24+/m0/s1
InChIKeyHMHJSCHUAWZGCF-BJKOFHAPSA-N
XLogP4.16
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1'-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 92576670
1'-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 46966069
1'-[2-hydroxy-2-(4-methylphenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 16677560
(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-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 92593599
N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide
CID 92550635
(4S)-1'-[(2R)-2-hydroxy-2-(2-methyl-1H-indol-3-yl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 92606049
(4R)-1'-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-6,7-dimethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502138
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (CID 92576668) is (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is O[C@H](CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)CCO2.
What is the InChIKey of (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The InChIKey is HMHJSCHUAWZGCF-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H29NO4/c29-23-16-27(32-26-21-4-2-1-3-18(21)5-7-22(23)26)10-12-28(13-11-27)17-24(30)19-6-8-25-20(15-19)9-14-31-25/h1-8,15,23-24,29-30H,9-14,16-17H2/t23-,24+/m0/s1.
What are the key properties of (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol has a molecular weight of 431.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 92576668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).