[(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate

C18H22O7 — CID 25111601

IUPAC[(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate
SMILESCCC[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(OC)c3OC(C)=O)[C@@H]2O1
InChIInChI=1S/C18H22O7/c1-5-6-10-7-13-15(24-10)11-8-12(21-3)16(22-4)17(23-9(2)19)14(11)18(20)25-13/h8,10,13,15H,5-7H2,1-4H3/t10-,13+,15+/m1/s1
InChIKeyGYPXYJUUIBLXBA-DGFSRKRXSA-N
MW350.37 g/mol
LogP2.80
Rot. Bonds5

About [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate

[(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate (PubChem CID 25111601) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate.

Molecular Properties

Compound Name[(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate
PubChem CID25111601
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name[(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate
SMILESCCC[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(OC)c3OC(C)=O)[C@@H]2O1
InChIInChI=1S/C18H22O7/c1-5-6-10-7-13-15(24-10)11-8-12(21-3)16(22-4)17(23-9(2)19)14(11)18(20)25-13/h8,10,13,15H,5-7H2,1-4H3/t10-,13+,15+/m1/s1
InChIKeyGYPXYJUUIBLXBA-DGFSRKRXSA-N
XLogP2.80
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate?
The IUPAC name of [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate (CID 25111601) is [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate.
What is the SMILES notation for [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate?
The canonical SMILES for [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate is CCC[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(OC)c3OC(C)=O)[C@@H]2O1.
What is the InChIKey of [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate?
The InChIKey is GYPXYJUUIBLXBA-DGFSRKRXSA-N. The full InChI is InChI=1S/C18H22O7/c1-5-6-10-7-13-15(24-10)11-8-12(21-3)16(22-4)17(23-9(2)19)14(11)18(20)25-13/h8,10,13,15H,5-7H2,1-4H3/t10-,13+,15+/m1/s1.
What are the key properties of [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate?
[(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate has a molecular weight of 350.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate is sourced from PubChem (CID 25111601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).