(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]

C22H35NO2 — CID 68949329

IUPAC(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCCCCCCCCN1CCC[C@@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIInChI=1S/C22H35NO2/c1-3-4-5-6-7-10-15-23-16-11-14-22(18-23)20-13-9-8-12-19(20)17-21(24-2)25-22/h8-9,12-13,21H,3-7,10-11,14-18H2,1-2H3/t21-,22+/m1/s1
InChIKeyHTRKTSJTSDWJCY-YADHBBJMSA-N
MW345.53 g/mol
LogP4.88
Rot. Bonds8

About (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]

(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine] (PubChem CID 68949329) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine].

Molecular Properties

Compound Name(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]
PubChem CID68949329
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCCCCCCCCN1CCC[C@@]2(C1)O[C@@H](OC)Cc1ccccc12
InChIInChI=1S/C22H35NO2/c1-3-4-5-6-7-10-15-23-16-11-14-22(18-23)20-13-9-8-12-19(20)17-21(24-2)25-22/h8-9,12-13,21H,3-7,10-11,14-18H2,1-2H3/t21-,22+/m1/s1
InChIKeyHTRKTSJTSDWJCY-YADHBBJMSA-N
XLogP4.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.88
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 (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The IUPAC name of (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine] (CID 68949329) is (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine].
What is the SMILES notation for (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The canonical SMILES for (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine] is CCCCCCCCN1CCC[C@@]2(C1)O[C@@H](OC)Cc1ccccc12.
What is the InChIKey of (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The InChIKey is HTRKTSJTSDWJCY-YADHBBJMSA-N. The full InChI is InChI=1S/C22H35NO2/c1-3-4-5-6-7-10-15-23-16-11-14-22(18-23)20-13-9-8-12-19(20)17-21(24-2)25-22/h8-9,12-13,21H,3-7,10-11,14-18H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine]?
(1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine] has a molecular weight of 345.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-methoxy-1'-octylspiro[3,4-dihydroisochromene-1,3'-piperidine] is sourced from PubChem (CID 68949329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).