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

C13H19NO4 — CID 134148728

IUPAC(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(CCCO)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H19NO4/c1-12-8-4-5-9(18-8)13(12,2)11(17)14(10(12)16)6-3-7-15/h8-9,15H,3-7H2,1-2H3/t8-,9+,12+,13-
InChIKeyCOYZAYXESCUATO-JDNZLRHBSA-N
MW253.30 g/mol
LogP0.31
Rot. Bonds3

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

(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 134148728) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID134148728
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(CCCO)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H19NO4/c1-12-8-4-5-9(18-8)13(12,2)11(17)14(10(12)16)6-3-7-15/h8-9,15H,3-7H2,1-2H3/t8-,9+,12+,13-
InChIKeyCOYZAYXESCUATO-JDNZLRHBSA-N
XLogP0.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.31
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)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 134148728) is (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C(=O)N(CCCO)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is COYZAYXESCUATO-JDNZLRHBSA-N. The full InChI is InChI=1S/C13H19NO4/c1-12-8-4-5-9(18-8)13(12,2)11(17)14(10(12)16)6-3-7-15/h8-9,15H,3-7H2,1-2H3/t8-,9+,12+,13-.
What are the key properties of (3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-(3-hydroxypropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 253.30 g/mol, XLogP of 0.31, 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)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 134148728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).