(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

C12H17NO4 — CID 134134419

IUPAC(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C(=O)N(CCCO)C(=O)[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C12H17NO4/c1-12-8-4-3-7(17-8)9(12)10(15)13(11(12)16)5-2-6-14/h7-9,14H,2-6H2,1H3/t7-,8+,9+,12+/m0/s1
InChIKeySZMLJCKZYYWAIO-FNOROQBZSA-N
MW239.27 g/mol
LogP-0.08
Rot. Bonds3

About (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 134134419) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID134134419
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C(=O)N(CCCO)C(=O)[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C12H17NO4/c1-12-8-4-3-7(17-8)9(12)10(15)13(11(12)16)5-2-6-14/h7-9,14H,2-6H2,1H3/t7-,8+,9+,12+/m0/s1
InChIKeySZMLJCKZYYWAIO-FNOROQBZSA-N
XLogP-0.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 134134419) is (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@]12C(=O)N(CCCO)C(=O)[C@H]1[C@@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is SZMLJCKZYYWAIO-FNOROQBZSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12-8-4-3-7(17-8)9(12)10(15)13(11(12)16)5-2-6-14/h7-9,14H,2-6H2,1H3/t7-,8+,9+,12+/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 239.27 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 134134419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).