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

C18H21NO6 — CID 67182091

IUPAC2-[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
SMILESCC1(C)O[C@@H]2O[C@H](CO)[C@H](CCN3C(=O)c4ccccc4C3=O)[C@@H]2O1
InChIInChI=1S/C18H21NO6/c1-18(2)24-14-12(13(9-20)23-17(14)25-18)7-8-19-15(21)10-5-3-4-6-11(10)16(19)22/h3-6,12-14,17,20H,7-9H2,1-2H3/t12-,13+,14-,17-/m0/s1
InChIKeyUUMMIBDNCBRXHR-LOUJCGABSA-N
MW347.37 g/mol
LogP1.16
Rot. Bonds4

About 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

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 (PubChem CID 67182091) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID67182091
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name2-[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
SMILESCC1(C)O[C@@H]2O[C@H](CO)[C@H](CCN3C(=O)c4ccccc4C3=O)[C@@H]2O1
InChIInChI=1S/C18H21NO6/c1-18(2)24-14-12(13(9-20)23-17(14)25-18)7-8-19-15(21)10-5-3-4-6-11(10)16(19)22/h3-6,12-14,17,20H,7-9H2,1-2H3/t12-,13+,14-,17-/m0/s1
InChIKeyUUMMIBDNCBRXHR-LOUJCGABSA-N
XLogP1.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.16
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2O[C@H](CO)[C@H](CCN3C(=O)c4ccccc4C3=O)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is UUMMIBDNCBRXHR-LOUJCGABSA-N. The full InChI is InChI=1S/C18H21NO6/c1-18(2)24-14-12(13(9-20)23-17(14)25-18)7-8-19-15(21)10-5-3-4-6-11(10)16(19)22/h3-6,12-14,17,20H,7-9H2,1-2H3/t12-,13+,14-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 347.37 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67182091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).