(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]

C24H39NO2 — CID 44515736

IUPAC(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCCCCCCCCCCN1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12
InChIInChI=1S/C24H39NO2/c1-3-4-5-6-7-8-9-12-17-25-18-13-16-24(20-25)22-15-11-10-14-21(22)19-23(26-2)27-24/h10-11,14-15,23H,3-9,12-13,16-20H2,1-2H3/t23-,24+/m0/s1
InChIKeyRCGSRJRQRQQHKG-BJKOFHAPSA-N
MW373.58 g/mol
LogP5.66
Rot. Bonds10

About (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]

(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] (PubChem CID 44515736) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine].

Molecular Properties

Compound Name(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
PubChem CID44515736
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
SMILESCCCCCCCCCCN1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12
InChIInChI=1S/C24H39NO2/c1-3-4-5-6-7-8-9-12-17-25-18-13-16-24(20-25)22-15-11-10-14-21(22)19-23(26-2)27-24/h10-11,14-15,23H,3-9,12-13,16-20H2,1-2H3/t23-,24+/m0/s1
InChIKeyRCGSRJRQRQQHKG-BJKOFHAPSA-N
XLogP5.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 55.66
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 (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The IUPAC name of (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] (CID 44515736) is (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine].
What is the SMILES notation for (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The canonical SMILES for (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] is CCCCCCCCCCN1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12.
What is the InChIKey of (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
The InChIKey is RCGSRJRQRQQHKG-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H39NO2/c1-3-4-5-6-7-8-9-12-17-25-18-13-16-24(20-25)22-15-11-10-14-21(22)19-23(26-2)27-24/h10-11,14-15,23H,3-9,12-13,16-20H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]?
(1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] has a molecular weight of 373.58 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1'-decyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine] is sourced from PubChem (CID 44515736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).