2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione

C17H19NO5 — CID 58570921

IUPAC2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2O1
InChIInChI=1S/C17H19NO5/c1-17(2)22-13-9(8-19)7-12(14(13)23-17)18-15(20)10-5-3-4-6-11(10)16(18)21/h3-6,9,12-14,19H,7-8H2,1-2H3/t9-,12-,13-,14+/m1/s1
InChIKeyRPYDZVPDSKNUKO-JXJLXUTGSA-N
MW317.34 g/mol
LogP1.18
Rot. Bonds2

About 2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione

2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione (PubChem CID 58570921) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione
PubChem CID58570921
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2O1
InChIInChI=1S/C17H19NO5/c1-17(2)22-13-9(8-19)7-12(14(13)23-17)18-15(20)10-5-3-4-6-11(10)16(18)21/h3-6,9,12-14,19H,7-8H2,1-2H3/t9-,12-,13-,14+/m1/s1
InChIKeyRPYDZVPDSKNUKO-JXJLXUTGSA-N
XLogP1.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione (CID 58570921) is 2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione is CC1(C)O[C@@H]2[C@@H](CO)C[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2O1.
What is the InChIKey of 2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione?
The InChIKey is RPYDZVPDSKNUKO-JXJLXUTGSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(2)22-13-9(8-19)7-12(14(13)23-17)18-15(20)10-5-3-4-6-11(10)16(18)21/h3-6,9,12-14,19H,7-8H2,1-2H3/t9-,12-,13-,14+/m1/s1.
What are the key properties of 2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione?
2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione has a molecular weight of 317.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 58570921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).