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

C19H23NO5 — CID 71477875

IUPAC2-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(C)(C)O)C[C@H]2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO5/c1-18(2,23)12-9-13(15-14(12)24-19(3,4)25-15)20-16(21)10-7-5-6-8-11(10)17(20)22/h5-8,12-15,23H,9H2,1-4H3/t12-,13+,14+,15-/m0/s1
InChIKeyXFYPJUOUNDXSDS-YJNKXOJESA-N
MW345.40 g/mol
LogP1.96
Rot. Bonds2

About 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

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 (PubChem CID 71477875) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71477875
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name2-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(C)(C)O)C[C@H]2N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO5/c1-18(2,23)12-9-13(15-14(12)24-19(3,4)25-15)20-16(21)10-7-5-6-8-11(10)17(20)22/h5-8,12-15,23H,9H2,1-4H3/t12-,13+,14+,15-/m0/s1
InChIKeyXFYPJUOUNDXSDS-YJNKXOJESA-N
XLogP1.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.96
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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(C)(C)O)C[C@H]2N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 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?
The InChIKey is XFYPJUOUNDXSDS-YJNKXOJESA-N. The full InChI is InChI=1S/C19H23NO5/c1-18(2,23)12-9-13(15-14(12)24-19(3,4)25-15)20-16(21)10-7-5-6-8-11(10)17(20)22/h5-8,12-15,23H,9H2,1-4H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 345.40 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71477875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).