[(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate

C15H22O5 — CID 641668

IUPAC[(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3CCO[C@]132
InChIInChI=1S/C15H22O5/c1-8-4-5-12-9(2)13(17)20-14(19-10(3)16)15(12)11(8)6-7-18-15/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9-,11+,12+,14+,15-/m1/s1
InChIKeyGUSFNHMDMCPUPO-DYLBMRNYSA-N
MW282.34 g/mol
LogP1.89
Rot. Bonds1

About [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate

[(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate (PubChem CID 641668) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate
PubChem CID641668
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name[(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3CCO[C@]132
InChIInChI=1S/C15H22O5/c1-8-4-5-12-9(2)13(17)20-14(19-10(3)16)15(12)11(8)6-7-18-15/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9-,11+,12+,14+,15-/m1/s1
InChIKeyGUSFNHMDMCPUPO-DYLBMRNYSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate?
The IUPAC name of [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate (CID 641668) is [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate.
What is the SMILES notation for [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate?
The canonical SMILES for [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate is CC(=O)O[C@H]1OC(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3CCO[C@]132.
What is the InChIKey of [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate?
The InChIKey is GUSFNHMDMCPUPO-DYLBMRNYSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-4-5-12-9(2)13(17)20-14(19-10(3)16)15(12)11(8)6-7-18-15/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9-,11+,12+,14+,15-/m1/s1.
What are the key properties of [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate?
[(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate has a molecular weight of 282.34 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate is sourced from PubChem (CID 641668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).