2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione

C23H33NO6 — CID 10835873

IUPAC2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](C1O[C@@H](COC(C)(C)C)[C@H](COC(C)(C)C)O1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H33NO6/c1-14(24-19(25)15-10-8-9-11-16(15)20(24)26)21-29-17(12-27-22(2,3)4)18(30-21)13-28-23(5,6)7/h8-11,14,17-18,21H,12-13H2,1-7H3/t14-,17-,18-/m0/s1
InChIKeyBHZKGWZGUDTWCS-WBAXXEDZSA-N
MW419.52 g/mol
LogP3.41
Rot. Bonds6

About 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 10835873) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione
PubChem CID10835873
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](C1O[C@@H](COC(C)(C)C)[C@H](COC(C)(C)C)O1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H33NO6/c1-14(24-19(25)15-10-8-9-11-16(15)20(24)26)21-29-17(12-27-22(2,3)4)18(30-21)13-28-23(5,6)7/h8-11,14,17-18,21H,12-13H2,1-7H3/t14-,17-,18-/m0/s1
InChIKeyBHZKGWZGUDTWCS-WBAXXEDZSA-N
XLogP3.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[1-[(2R)-oxiran-2-yl]ethyl]isoindole-1,3-dione
CID 102103209
2-[(2R)-3,3-dimethylpentan-2-yl]isoindole-1,3-dione
CID 134419364
2-[(R)-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]-phenylmethyl]-1,1-dimethylhydrazine
CID 10810656
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 134882925
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
CID 163871249
CID 163871249
2-[(2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutoxy]-3-methylbutan-2-yl]isoindole-1,3-dione
CID 10388968
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
2-[2-[tert-butyl(dimethyl)silyl]oxypropoxy]isoindole-1,3-dione
CID 21111569
2-[1-(4-fluorophenyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 132851504

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione (CID 10835873) is 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione is C[C@@H](C1O[C@@H](COC(C)(C)C)[C@H](COC(C)(C)C)O1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is BHZKGWZGUDTWCS-WBAXXEDZSA-N. The full InChI is InChI=1S/C23H33NO6/c1-14(24-19(25)15-10-8-9-11-16(15)20(24)26)21-29-17(12-27-22(2,3)4)18(30-21)13-28-23(5,6)7/h8-11,14,17-18,21H,12-13H2,1-7H3/t14-,17-,18-/m0/s1.
What are the key properties of 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione?
2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 419.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(4S,5S)-4,5-bis[(2-methylpropan-2-yl)oxymethyl]-1,3-dioxolan-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 10835873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).