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

C13H19NO5 — CID 134146563

IUPAC(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(CCCO)C(=O)[C@]1(CO)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H19NO5/c1-12-8-3-4-9(19-8)13(12,7-16)11(18)14(10(12)17)5-2-6-15/h8-9,15-16H,2-7H2,1H3/t8-,9+,12+,13-/m0/s1
InChIKeyAZOMVCDNZWBGSJ-ZFWZSOMGSA-N
MW269.30 g/mol
LogP-0.72
Rot. Bonds4

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

(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 134146563) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID134146563
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(CCCO)C(=O)[C@]1(CO)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H19NO5/c1-12-8-3-4-9(19-8)13(12,7-16)11(18)14(10(12)17)5-2-6-15/h8-9,15-16H,2-7H2,1H3/t8-,9+,12+,13-/m0/s1
InChIKeyAZOMVCDNZWBGSJ-ZFWZSOMGSA-N
XLogP-0.72
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.72
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)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 134146563) is (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C(=O)N(CCCO)C(=O)[C@]1(CO)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is AZOMVCDNZWBGSJ-ZFWZSOMGSA-N. The full InChI is InChI=1S/C13H19NO5/c1-12-8-3-4-9(19-8)13(12,7-16)11(18)14(10(12)17)5-2-6-15/h8-9,15-16H,2-7H2,1H3/t8-,9+,12+,13-/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-3a-(hydroxymethyl)-2-(3-hydroxypropyl)-7a-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 134146563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).