2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one

C12H16O4 — CID 10082347

IUPAC2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one
SMILESCOC1CCC2C3=C(CCCC3=O)OC2O1
InChIInChI=1S/C12H16O4/c1-14-10-6-5-7-11-8(13)3-2-4-9(11)15-12(7)16-10/h7,10,12H,2-6H2,1H3
InChIKeyUMUJRPVTOKUGFC-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.75
Rot. Bonds1

About 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one

2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one (PubChem CID 10082347) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one.

Molecular Properties

Compound Name2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one
PubChem CID10082347
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one
SMILESCOC1CCC2C3=C(CCCC3=O)OC2O1
InChIInChI=1S/C12H16O4/c1-14-10-6-5-7-11-8(13)3-2-4-9(11)15-12(7)16-10/h7,10,12H,2-6H2,1H3
InChIKeyUMUJRPVTOKUGFC-UHFFFAOYSA-N
XLogP1.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-2-methyloxan-3-one
CID 13011795
(2S,4R)-2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 129386911
(2R,4R)-2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 129386913
9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 10682779
(2S,4R)-4-[(1R,2R)-2-hydroxy-6-oxocyclohexyl]-2-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 7103304
(4bR,9bS)-4b,6,7,8,9b,10-hexahydroindeno[1,2-b][1]benzofuran-9-one
CID 15527247
(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
CID 11469555
(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742866
ethyl (1R,9R,17S)-5-methoxy-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
CID 72736690
(3aS,6aR,9aS,9bS)-2-methoxy-2,3,3a,4,5,6a,7,8,9a,9b-decahydroazuleno[8,7-b]furan-6,9-dione
CID 162406239
2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112481
2-ethyl-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742908

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one?
The IUPAC name of 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one (CID 10082347) is 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one.
What is the SMILES notation for 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one?
The canonical SMILES for 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one is COC1CCC2C3=C(CCCC3=O)OC2O1.
What is the InChIKey of 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one?
The InChIKey is UMUJRPVTOKUGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-14-10-6-5-7-11-8(13)3-2-4-9(11)15-12(7)16-10/h7,10,12H,2-6H2,1H3.
What are the key properties of 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one?
2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one has a molecular weight of 224.26 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one is sourced from PubChem (CID 10082347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).