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

C14H20O4 — CID 14237483

IUPAC(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
SMILESCCCCCC(=O)OC12C=CC(=O)CC1OCC2
InChIInChI=1S/C14H20O4/c1-2-3-4-5-13(16)18-14-7-6-11(15)10-12(14)17-9-8-14/h6-7,12H,2-5,8-10H2,1H3
InChIKeyIAHVKYZPDVSMEF-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.17
Rot. Bonds5

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

(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate (PubChem CID 14237483) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate.

Molecular Properties

Compound Name(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
PubChem CID14237483
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
SMILESCCCCCC(=O)OC12C=CC(=O)CC1OCC2
InChIInChI=1S/C14H20O4/c1-2-3-4-5-13(16)18-14-7-6-11(15)10-12(14)17-9-8-14/h6-7,12H,2-5,8-10H2,1H3
InChIKeyIAHVKYZPDVSMEF-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
amphidinolide X
CID 10895617
(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
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481
(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 46191819

Frequently Asked Questions

What is the IUPAC name of (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate?
The IUPAC name of (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate (CID 14237483) is (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate.
What is the SMILES notation for (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate?
The canonical SMILES for (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate is CCCCCC(=O)OC12C=CC(=O)CC1OCC2.
What is the InChIKey of (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate?
The InChIKey is IAHVKYZPDVSMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-4-5-13(16)18-14-7-6-11(15)10-12(14)17-9-8-14/h6-7,12H,2-5,8-10H2,1H3.
What are the key properties of (6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate?
(6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate has a molecular weight of 252.31 g/mol, XLogP of 2.17, 5 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) hexanoate is sourced from PubChem (CID 14237483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).