diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate

C16H27O9P — CID 52997745

IUPACdiethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccco1)P(=O)(OCC)OCC.O
InChIInChI=1S/C16H25O8P.H2O/c1-5-20-15(17)13(16(18)21-6-2)14(12-10-9-11-22-12)25(19,23-7-3)24-8-4;/h9-11,13-14H,5-8H2,1-4H3;1H2
InChIKeyKFHDCFMBNLJTDZ-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.50
Rot. Bonds11

About diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate

diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate (PubChem CID 52997745) has the molecular formula C16H27O9P and a molecular weight of 394.36 g/mol. Its IUPAC name is diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate.

Molecular Properties

Compound Namediethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate
PubChem CID52997745
Molecular FormulaC16H27O9P
Molecular Weight394.36 g/mol
Exact Mass394.14
IUPAC Namediethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccco1)P(=O)(OCC)OCC.O
InChIInChI=1S/C16H25O8P.H2O/c1-5-20-15(17)13(16(18)21-6-2)14(12-10-9-11-22-12)25(19,23-7-3)24-8-4;/h9-11,13-14H,5-8H2,1-4H3;1H2
InChIKeyKFHDCFMBNLJTDZ-UHFFFAOYSA-N
XLogP2.50
TPSA132.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
2-[diethoxyphosphoryl(ethoxy)methyl]furan
CID 71381055
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
2-diethoxyphosphoryl-1-(furan-2-yl)ethanamine
CID 72796397
(1S)-2-diethoxyphosphoryl-1-(furan-2-yl)ethanol
CID 11299626
ethyl N-[(1S)-1-(furan-2-yl)ethyl]carbamate
CID 81401192
ethyl N-[1-(furan-2-yl)ethyl]carbamate
CID 60660951
N-[diethoxyphosphoryl(furan-2-yl)methyl]-N-phenylhydroxylamine
CID 11278792
ethyl 2-[1-(furan-2-yl)ethylamino]propanoate
CID 61498285
ethyl 2-acetamido-2-(furan-2-yl)acetate
CID 14212852
ethyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10750378
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate?
The IUPAC name of diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate (CID 52997745) is diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate.
What is the SMILES notation for diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate?
The canonical SMILES for diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate is CCOC(=O)C(C(=O)OCC)C(c1ccco1)P(=O)(OCC)OCC.O.
What is the InChIKey of diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate?
The InChIKey is KFHDCFMBNLJTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O8P.H2O/c1-5-20-15(17)13(16(18)21-6-2)14(12-10-9-11-22-12)25(19,23-7-3)24-8-4;/h9-11,13-14H,5-8H2,1-4H3;1H2.
What are the key properties of diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate?
diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate has a molecular weight of 394.36 g/mol, XLogP of 2.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate is sourced from PubChem (CID 52997745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).