(3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

C12H17NO5 — CID 134140818

IUPAC(3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(CCO)C(=O)[C@]1(CO)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H17NO5/c1-11-7-2-3-8(18-7)12(11,6-15)10(17)13(4-5-14)9(11)16/h7-8,14-15H,2-6H2,1H3/t7-,8+,11+,12-/m0/s1
InChIKeyNDLFEGGUCLCOCE-MDSNHJATSA-N
MW255.27 g/mol
LogP-1.11
Rot. Bonds3

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

(3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 134140818) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID134140818
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(CCO)C(=O)[C@]1(CO)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H17NO5/c1-11-7-2-3-8(18-7)12(11,6-15)10(17)13(4-5-14)9(11)16/h7-8,14-15H,2-6H2,1H3/t7-,8+,11+,12-/m0/s1
InChIKeyNDLFEGGUCLCOCE-MDSNHJATSA-N
XLogP-1.11
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
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 (3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 134140818) is (3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C(=O)N(CCO)C(=O)[C@]1(CO)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is NDLFEGGUCLCOCE-MDSNHJATSA-N. The full InChI is InChI=1S/C12H17NO5/c1-11-7-2-3-8(18-7)12(11,6-15)10(17)13(4-5-14)9(11)16/h7-8,14-15H,2-6H2,1H3/t7-,8+,11+,12-/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 255.27 g/mol, XLogP of -1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-2-(2-hydroxyethyl)-3a-(hydroxymethyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 134140818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).