3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate

C12H18O6P- — CID 134857179

IUPAC3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate
SMILESCCOP(=O)(OCC)C1C(=O)OC2CCC([O-])=CC21
InChIInChI=1S/C12H19O6P/c1-3-16-19(15,17-4-2)11-9-7-8(13)5-6-10(9)18-12(11)14/h7,9-11,13H,3-6H2,1-2H3/p-1
InChIKeySQOULPXYHWOHTK-UHFFFAOYSA-M
MW289.24 g/mol
LogP1.20
Rot. Bonds5

About 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate

3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate (PubChem CID 134857179) has the molecular formula C12H18O6P- and a molecular weight of 289.24 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate.

Molecular Properties

Compound Name3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate
PubChem CID134857179
Molecular FormulaC12H18O6P-
Molecular Weight289.24 g/mol
Exact Mass289.08
IUPAC Name3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate
SMILESCCOP(=O)(OCC)C1C(=O)OC2CCC([O-])=CC21
InChIInChI=1S/C12H19O6P/c1-3-16-19(15,17-4-2)11-9-7-8(13)5-6-10(9)18-12(11)14/h7,9-11,13H,3-6H2,1-2H3/p-1
InChIKeySQOULPXYHWOHTK-UHFFFAOYSA-M
XLogP1.20
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3,4-bis(diethoxyphosphoryl)-5,5-dimethyloxolan-2-one
CID 15531256
2-diethoxyphosphoryl-1,2,3,4-tetrahydroquinoline
CID 140968495
(3S,4R)-3-diethoxyphosphoryl-5,5-dimethyl-4-phenyloxolan-2-one
CID 24766722
(5S,6S)-5-diethoxyphosphoryl-6-(furan-2-yl)oxan-2-one
CID 10380171
3-bromooxolan-2-one;3-diethoxyphosphoryloxolan-2-one;methane;triethyl phosphite
CID 167689813
3-diethoxyphosphorylcyclopentene
CID 11435641
(2R)-2-diethoxyphosphorylpyrrolidine
CID 10727017
(3R)-1-benzyl-3-diethoxyphosphoryl-4-phenylazetidin-2-one
CID 101371767
5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
CID 102202873
(2S,3R)-2-diethoxyphosphoryl-3-methyloxirane
CID 163038717
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
(2R,6S)-2-diethoxyphosphoryl-6-methylpiperidine
CID 11402086

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate?
The IUPAC name of 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate (CID 134857179) is 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate.
What is the SMILES notation for 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate?
The canonical SMILES for 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate is CCOP(=O)(OCC)C1C(=O)OC2CCC([O-])=CC21.
What is the InChIKey of 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate?
The InChIKey is SQOULPXYHWOHTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19O6P/c1-3-16-19(15,17-4-2)11-9-7-8(13)5-6-10(9)18-12(11)14/h7,9-11,13H,3-6H2,1-2H3/p-1.
What are the key properties of 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate?
3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate has a molecular weight of 289.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-2-oxo-3a,6,7,7a-tetrahydro-3H-1-benzofuran-5-olate is sourced from PubChem (CID 134857179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).