2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione

C16H17NO6 — CID 58618393

IUPAC2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione
SMILES[2H]C([C@H]1O[C@H]2OC(C)(C)O[C@H]2C1O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO6/c1-16(2)22-12-11(18)10(21-15(12)23-16)7-17-13(19)8-5-3-4-6-9(8)14(17)20/h3-6,10-12,15,18H,7H2,1-2H3/t10-,11?,12+,15+/m1/s1/i7D/t7?,10-,11?,12+,15+
InChIKeyKOHGPJVJHMLGBN-JWINWPHVSA-N
MW320.32 g/mol
LogP0.52
Rot. Bonds2

About 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione

2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione (PubChem CID 58618393) has the molecular formula C16H17NO6 and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione
PubChem CID58618393
Molecular FormulaC16H17NO6
Molecular Weight320.32 g/mol
Exact Mass320.11
IUPAC Name2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione
SMILES[2H]C([C@H]1O[C@H]2OC(C)(C)O[C@H]2C1O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO6/c1-16(2)22-12-11(18)10(21-15(12)23-16)7-17-13(19)8-5-3-4-6-9(8)14(17)20/h3-6,10-12,15,18H,7H2,1-2H3/t10-,11?,12+,15+/m1/s1/i7D/t7?,10-,11?,12+,15+
InChIKeyKOHGPJVJHMLGBN-JWINWPHVSA-N
XLogP0.52
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione (CID 58618393) is 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione is [2H]C([C@H]1O[C@H]2OC(C)(C)O[C@H]2C1O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione?
The InChIKey is KOHGPJVJHMLGBN-JWINWPHVSA-N. The full InChI is InChI=1S/C16H17NO6/c1-16(2)22-12-11(18)10(21-15(12)23-16)7-17-13(19)8-5-3-4-6-9(8)14(17)20/h3-6,10-12,15,18H,7H2,1-2H3/t10-,11?,12+,15+/m1/s1/i7D/t7?,10-,11?,12+,15+.
What are the key properties of 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione?
2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione has a molecular weight of 320.32 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione is sourced from PubChem (CID 58618393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).