(7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C12H17NO5 — CID 59351956

IUPAC(7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOC(CO)CN1C(=O)C2C3CCC(O3)[C@@H]2C1=O
InChIInChI=1S/C12H17NO5/c1-17-6(5-14)4-13-11(15)9-7-2-3-8(18-7)10(9)12(13)16/h6-10,14H,2-5H2,1H3/t6?,7?,8?,9-,10?/m0/s1
InChIKeyYPAJEWNNCLEEJT-SPWRCNBUSA-N
MW255.27 g/mol
LogP-0.84
Rot. Bonds4

About (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 59351956) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID59351956
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOC(CO)CN1C(=O)C2C3CCC(O3)[C@@H]2C1=O
InChIInChI=1S/C12H17NO5/c1-17-6(5-14)4-13-11(15)9-7-2-3-8(18-7)10(9)12(13)16/h6-10,14H,2-5H2,1H3/t6?,7?,8?,9-,10?/m0/s1
InChIKeyYPAJEWNNCLEEJT-SPWRCNBUSA-N
XLogP-0.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 59351956) is (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is COC(CO)CN1C(=O)C2C3CCC(O3)[C@@H]2C1=O.
What is the InChIKey of (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YPAJEWNNCLEEJT-SPWRCNBUSA-N. The full InChI is InChI=1S/C12H17NO5/c1-17-6(5-14)4-13-11(15)9-7-2-3-8(18-7)10(9)12(13)16/h6-10,14H,2-5H2,1H3/t6?,7?,8?,9-,10?/m0/s1.
What are the key properties of (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 255.27 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-(3-hydroxy-2-methoxypropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 59351956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).