(4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

C27H31NO4 — CID 92593599

IUPAC(4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESCCOc1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)cc1
InChIInChI=1S/C27H31NO4/c1-2-31-21-10-7-20(8-11-21)25(30)18-28-15-13-27(14-16-28)17-24(29)23-12-9-19-5-3-4-6-22(19)26(23)32-27/h3-12,24-25,29-30H,2,13-18H2,1H3/t24-,25-/m1/s1
InChIKeySZQVTLMFASBLMX-JWQCQUIFSA-N
MW433.55 g/mol
LogP4.62
Rot. Bonds5

About (4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

(4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (PubChem CID 92593599) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is (4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
PubChem CID92593599
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name(4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILESCCOc1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)cc1
InChIInChI=1S/C27H31NO4/c1-2-31-21-10-7-20(8-11-21)25(30)18-28-15-13-27(14-16-28)17-24(29)23-12-9-19-5-3-4-6-22(19)26(23)32-27/h3-12,24-25,29-30H,2,13-18H2,1H3/t24-,25-/m1/s1
InChIKeySZQVTLMFASBLMX-JWQCQUIFSA-N
XLogP4.62
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The IUPAC name of (4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol (CID 92593599) is (4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol.
What is the SMILES notation for (4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The canonical SMILES for (4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is CCOc1ccc([C@H](O)CN2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)cc1.
What is the InChIKey of (4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
The InChIKey is SZQVTLMFASBLMX-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H31NO4/c1-2-31-21-10-7-20(8-11-21)25(30)18-28-15-13-27(14-16-28)17-24(29)23-12-9-19-5-3-4-6-22(19)26(23)32-27/h3-12,24-25,29-30H,2,13-18H2,1H3/t24-,25-/m1/s1.
What are the key properties of (4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol?
(4R)-1'-[(2S)-2-(4-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol has a molecular weight of 433.55 g/mol, XLogP of 4.62, 5 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-ethoxyphenyl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol is sourced from PubChem (CID 92593599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).