2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione

C16H19NO6 — CID 10567761

IUPAC2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)O[C@H]([C@H](O)CO)[C@H](CN2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C16H19NO6/c1-16(2)22-12(13(23-16)11(19)8-18)7-17-14(20)9-5-3-4-6-10(9)15(17)21/h3-6,11-13,18-19H,7-8H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyNGUKMHWORIAKDF-FRRDWIJNSA-N
MW321.33 g/mol
LogP0.16
Rot. Bonds4

About 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione

2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione (PubChem CID 10567761) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
PubChem CID10567761
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)O[C@H]([C@H](O)CO)[C@H](CN2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C16H19NO6/c1-16(2)22-12(13(23-16)11(19)8-18)7-17-14(20)9-5-3-4-6-10(9)15(17)21/h3-6,11-13,18-19H,7-8H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyNGUKMHWORIAKDF-FRRDWIJNSA-N
XLogP0.16
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone
CID 101010065
2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119
2-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 176836981
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
methyl (Z)-7-[(4R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 10453670
2-[[(3aR,4R,6R,6aR)-2,2-diethyl-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]isoindole-1,3-dione
CID 72700807
(6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 58369294
2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione
CID 11268235
2-[2-[(3aS,5S,6S,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
CID 67182091
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
(1R)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-6-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
CID 102307668

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione (CID 10567761) is 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione is CC1(C)O[C@H]([C@H](O)CO)[C@H](CN2C(=O)c3ccccc3C2=O)O1.
What is the InChIKey of 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is NGUKMHWORIAKDF-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H19NO6/c1-16(2)22-12(13(23-16)11(19)8-18)7-17-14(20)9-5-3-4-6-10(9)15(17)21/h3-6,11-13,18-19H,7-8H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione?
2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 321.33 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 10567761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).