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

C13H17NO5 — CID 102056731

IUPAC(3aS,7S,9S,9aR,9bR)-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-/m0/s1
InChIKeyFPQRLVCAAUXAMR-GUVHNANBSA-N
MW267.28 g/mol
LogP0.19
Rot. Bonds2

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

(3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione (PubChem CID 102056731) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione
PubChem CID102056731
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(3aS,7S,9S,9aR,9bR)-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-/m0/s1
InChIKeyFPQRLVCAAUXAMR-GUVHNANBSA-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 (3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione (CID 102056731) is (3aS,7S,9S,9aR,9bR)-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 (3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,7S,9S,9aR,9bR)-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 (3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
The InChIKey is FPQRLVCAAUXAMR-GUVHNANBSA-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-/m0/s1.
What are the key properties of (3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione?
(3aS,7S,9S,9aR,9bR)-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 (3aS,7S,9S,9aR,9bR)-7,9-dimethoxy-4,7,8,9,9a,9b-hexahydro-3aH-pyrano[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 102056731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).