(3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione

C13H17NO5 — CID 14679098

IUPAC(3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione
SMILESCO[C@@H]1C[C@@H](OC)[C@H]2C(=CC[C@H]3C(=O)NC(=O)[C@@H]23)O1
InChIInChI=1S/C13H17NO5/c1-17-8-5-9(18-2)19-7-4-3-6-10(11(7)8)13(16)14-12(6)15/h4,6,8-11H,3,5H2,1-2H3,(H,14,15,16)/t6-,8-,9+,10-,11-/m1/s1
InChIKeyFPQRLVCAAUXAMR-WVTGURRWSA-N
MW267.28 g/mol
LogP0.19
Rot. Bonds2

About (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione

(3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione (PubChem CID 14679098) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione
PubChem CID14679098
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione
SMILESCO[C@@H]1C[C@@H](OC)[C@H]2C(=CC[C@H]3C(=O)NC(=O)[C@@H]23)O1
InChIInChI=1S/C13H17NO5/c1-17-8-5-9(18-2)19-7-4-3-6-10(11(7)8)13(16)14-12(6)15/h4,6,8-11H,3,5H2,1-2H3,(H,14,15,16)/t6-,8-,9+,10-,11-/m1/s1
InChIKeyFPQRLVCAAUXAMR-WVTGURRWSA-N
XLogP0.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-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 (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione (CID 14679098) is (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione is CO[C@@H]1C[C@@H](OC)[C@H]2C(=CC[C@H]3C(=O)NC(=O)[C@@H]23)O1.
What is the InChIKey of (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
The InChIKey is FPQRLVCAAUXAMR-WVTGURRWSA-N. The full InChI is InChI=1S/C13H17NO5/c1-17-8-5-9(18-2)19-7-4-3-6-10(11(7)8)13(16)14-12(6)15/h4,6,8-11H,3,5H2,1-2H3,(H,14,15,16)/t6-,8-,9+,10-,11-/m1/s1.
What are the key properties of (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
(3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione has a molecular weight of 267.28 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,9R,9aS,9bS)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 14679098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).