(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate

C10H12O4 — CID 14237481

IUPAC(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
SMILESCC(=O)OC12C=CC(=O)CC1OCC2
InChIInChI=1S/C10H12O4/c1-7(11)14-10-3-2-8(12)6-9(10)13-5-4-10/h2-3,9H,4-6H2,1H3
InChIKeyPZOSJQZCHVKTQJ-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.61
Rot. Bonds1

About (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate

(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate (PubChem CID 14237481) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate.

Molecular Properties

Compound Name(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
PubChem CID14237481
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
SMILESCC(=O)OC12C=CC(=O)CC1OCC2
InChIInChI=1S/C10H12O4/c1-7(11)14-10-3-2-8(12)6-9(10)13-5-4-10/h2-3,9H,4-6H2,1H3
InChIKeyPZOSJQZCHVKTQJ-UHFFFAOYSA-N
XLogP0.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,5R,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 371285
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate
CID 44567067
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
CID 44567068
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
CID 44567069
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
CID 44567073
1-Oxo-4-hydroxy-2-en-4-ethylcyclohexa-5,8-olide
CID 85844078
amphidinolide X
CID 10895617
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
CID 14237483
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
(3aS,5S,9bS)-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 25022766
(3aR,5S,9bR)-5-propyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 134857250
[(2R,3R)-2-methyl-6-oxo-1-oxaspiro[2.4]hept-4-en-2-yl]methyl acetate
CID 135036723

Frequently Asked Questions

What is the IUPAC name of (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate?
The IUPAC name of (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate (CID 14237481) is (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate.
What is the SMILES notation for (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate?
The canonical SMILES for (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate is CC(=O)OC12C=CC(=O)CC1OCC2.
What is the InChIKey of (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate?
The InChIKey is PZOSJQZCHVKTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)14-10-3-2-8(12)6-9(10)13-5-4-10/h2-3,9H,4-6H2,1H3.
What are the key properties of (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate?
(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate has a molecular weight of 196.20 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate is sourced from PubChem (CID 14237481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).