3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]

C21H33NO2 — CID 24781899

IUPAC3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCCCCCCCCN1CCC2(C1)OC(OC)Cc1ccccc12
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-10-14-22-15-13-21(17-22)19-12-9-8-11-18(19)16-20(23-2)24-21/h8-9,11-12,20H,3-7,10,13-17H2,1-2H3
InChIKeyQVOZSXPZQUDNCZ-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.49
Rot. Bonds8

About 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]

3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (PubChem CID 24781899) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine].

Molecular Properties

Compound Name3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
PubChem CID24781899
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCCCCCCCCN1CCC2(C1)OC(OC)Cc1ccccc12
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-10-14-22-15-13-21(17-22)19-12-9-8-11-18(19)16-20(23-2)24-21/h8-9,11-12,20H,3-7,10,13-17H2,1-2H3
InChIKeyQVOZSXPZQUDNCZ-UHFFFAOYSA-N
XLogP4.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
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 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The IUPAC name of 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (CID 24781899) is 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine].
What is the SMILES notation for 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The canonical SMILES for 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is CCCCCCCCN1CCC2(C1)OC(OC)Cc1ccccc12.
What is the InChIKey of 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The InChIKey is QVOZSXPZQUDNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-4-5-6-7-10-14-22-15-13-21(17-22)19-12-9-8-11-18(19)16-20(23-2)24-21/h8-9,11-12,20H,3-7,10,13-17H2,1-2H3.
What are the key properties of 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] has a molecular weight of 331.50 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is sourced from PubChem (CID 24781899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).