(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C25H33NO2 — CID 10785977

IUPAC(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCCCCCCCCN1C[C@@H]2OC(c3ccccc3)(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C25H33NO2/c1-2-3-4-5-6-13-18-26-19-23-24(20-26)28-25(27-23,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23-24H,2-6,13,18-20H2,1H3/t23-,24+
InChIKeyDKUUTPCGGHTKKU-PSWAGMNNSA-N
MW379.54 g/mol
LogP5.35
Rot. Bonds9

About (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 10785977) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID10785977
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCCCCCCCCN1C[C@@H]2OC(c3ccccc3)(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C25H33NO2/c1-2-3-4-5-6-13-18-26-19-23-24(20-26)28-25(27-23,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23-24H,2-6,13,18-20H2,1H3/t23-,24+
InChIKeyDKUUTPCGGHTKKU-PSWAGMNNSA-N
XLogP5.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.35
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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Related Compounds

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CID 11282480
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1-hexyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
CID 67764311
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
1-heptyl-3-methyl-3-phenylpiperazine
CID 64831697
2-benzyl-4-dodecylmorpholine
CID 70634633
3-benzyl-1-octylpiperazine
CID 64833102
2-hydroxy-6-[8-(3-octylthiiren-2-yl)octyl]-4,8-diphenyl-1,3,6,2-dioxazaborocane
CID 70440178
3-benzyl-1-octylpyrrolidine
CID 58576677
1-benzyl-4-heptylpiperazine
CID 22088087
3-hexyl-6-methyl-6-[3-(sulfamoylamino)phenyl]-3-azabicyclo[3.1.0]hexane
CID 22141270
2,6-dimethyl-4-tritriacontylmorpholine
CID 150123657

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 10785977) is (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CCCCCCCCN1C[C@@H]2OC(c3ccccc3)(c3ccccc3)O[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is DKUUTPCGGHTKKU-PSWAGMNNSA-N. The full InChI is InChI=1S/C25H33NO2/c1-2-3-4-5-6-13-18-26-19-23-24(20-26)28-25(27-23,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17,23-24H,2-6,13,18-20H2,1H3/t23-,24+.
What are the key properties of (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 379.54 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 10785977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).