2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol

C23H37NO2 — CID 127044053

IUPAC2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol
SMILESCCCCCCCCN1CCC2(CC1)OC(CCO)Cc1ccccc12
InChIInChI=1S/C23H37NO2/c1-2-3-4-5-6-9-15-24-16-13-23(14-17-24)22-11-8-7-10-20(22)19-21(26-23)12-18-25/h7-8,10-11,21,25H,2-6,9,12-19H2,1H3
InChIKeyBWSASKZXNWFVEF-UHFFFAOYSA-N
MW359.55 g/mol
LogP4.66
Rot. Bonds9

About 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol

2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol (PubChem CID 127044053) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol.

Molecular Properties

Compound Name2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol
PubChem CID127044053
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol
SMILESCCCCCCCCN1CCC2(CC1)OC(CCO)Cc1ccccc12
InChIInChI=1S/C23H37NO2/c1-2-3-4-5-6-9-15-24-16-13-23(14-17-24)22-11-8-7-10-20(22)19-21(26-23)12-18-25/h7-8,10-11,21,25H,2-6,9,12-19H2,1H3
InChIKeyBWSASKZXNWFVEF-UHFFFAOYSA-N
XLogP4.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol?
The IUPAC name of 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol (CID 127044053) is 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol.
What is the SMILES notation for 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol?
The canonical SMILES for 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol is CCCCCCCCN1CCC2(CC1)OC(CCO)Cc1ccccc12.
What is the InChIKey of 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol?
The InChIKey is BWSASKZXNWFVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO2/c1-2-3-4-5-6-9-15-24-16-13-23(14-17-24)22-11-8-7-10-20(22)19-21(26-23)12-18-25/h7-8,10-11,21,25H,2-6,9,12-19H2,1H3.
What are the key properties of 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol?
2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol has a molecular weight of 359.55 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1'-octylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol is sourced from PubChem (CID 127044053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).