2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole

C21H31NO2 — CID 101180429

IUPAC2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole
SMILESCC1(C)c2ccccc2C(C)(C)N1O[C@H]1CCCC[C@@]12OC2(C)C
InChIInChI=1S/C21H31NO2/c1-18(2)15-11-7-8-12-16(15)19(3,4)22(18)23-17-13-9-10-14-21(17)20(5,6)24-21/h7-8,11-12,17H,9-10,13-14H2,1-6H3/t17-,21+/m0/s1
InChIKeyONPPTZFQMOXNBB-LAUBAEHRSA-N
MW329.48 g/mol
LogP4.89
Rot. Bonds2

About 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole

2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole (PubChem CID 101180429) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole.

Molecular Properties

Compound Name2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole
PubChem CID101180429
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole
SMILESCC1(C)c2ccccc2C(C)(C)N1O[C@H]1CCCC[C@@]12OC2(C)C
InChIInChI=1S/C21H31NO2/c1-18(2)15-11-7-8-12-16(15)19(3,4)22(18)23-17-13-9-10-14-21(17)20(5,6)24-21/h7-8,11-12,17H,9-10,13-14H2,1-6H3/t17-,21+/m0/s1
InChIKeyONPPTZFQMOXNBB-LAUBAEHRSA-N
XLogP4.89
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole?
The IUPAC name of 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole (CID 101180429) is 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole.
What is the SMILES notation for 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole?
The canonical SMILES for 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole is CC1(C)c2ccccc2C(C)(C)N1O[C@H]1CCCC[C@@]12OC2(C)C.
What is the InChIKey of 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole?
The InChIKey is ONPPTZFQMOXNBB-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H31NO2/c1-18(2)15-11-7-8-12-16(15)19(3,4)22(18)23-17-13-9-10-14-21(17)20(5,6)24-21/h7-8,11-12,17H,9-10,13-14H2,1-6H3/t17-,21+/m0/s1.
What are the key properties of 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole?
2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole has a molecular weight of 329.48 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-2,2-dimethyl-1-oxaspiro[2.5]octan-4-yl]oxy]-1,1,3,3-tetramethylisoindole is sourced from PubChem (CID 101180429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).