2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione

C17H17NO5 — CID 10805263

IUPAC2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](N3C(=O)c4ccccc4C3=O)C=C[C@H]2O1
InChIInChI=1S/C17H17NO5/c1-17(2)22-12-8-7-11(13(19)14(12)23-17)18-15(20)9-5-3-4-6-10(9)16(18)21/h3-8,11-14,19H,1-2H3/t11-,12-,13-,14-/m1/s1
InChIKeySMSGWJHLEYGUCP-AAVRWANBSA-N
MW315.33 g/mol
LogP1.10
Rot. Bonds1

About 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione

2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione (PubChem CID 10805263) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione
PubChem CID10805263
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](N3C(=O)c4ccccc4C3=O)C=C[C@H]2O1
InChIInChI=1S/C17H17NO5/c1-17(2)22-12-8-7-11(13(19)14(12)23-17)18-15(20)9-5-3-4-6-10(9)16(18)21/h3-8,11-14,19H,1-2H3/t11-,12-,13-,14-/m1/s1
InChIKeySMSGWJHLEYGUCP-AAVRWANBSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,4R,6S,6aR)-6-(2-hydroxypropan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione
CID 71477875
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
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
2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione
CID 76833123
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 89411642
N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide
CID 10858189
(3aR,4S,5S,7aS)-5-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10402711
2-[3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propoxy]isoindole-1,3-dione
CID 101241816
methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate
CID 10857121
2-[(2R)-2-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]isoindole-1,3-dione
CID 16758560
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 10858009

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione (CID 10805263) is 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione is CC1(C)O[C@H]2[C@H](O)[C@H](N3C(=O)c4ccccc4C3=O)C=C[C@H]2O1.
What is the InChIKey of 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione?
The InChIKey is SMSGWJHLEYGUCP-AAVRWANBSA-N. The full InChI is InChI=1S/C17H17NO5/c1-17(2)22-12-8-7-11(13(19)14(12)23-17)18-15(20)9-5-3-4-6-10(9)16(18)21/h3-8,11-14,19H,1-2H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione?
2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione has a molecular weight of 315.33 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 10805263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).