4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one

C10H16ClO6P — CID 134996334

IUPAC4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one
SMILESCCOP(=O)(OCC)C1=C(Cl)C(C)(CO)OC1=O
InChIInChI=1S/C10H16ClO6P/c1-4-15-18(14,16-5-2)7-8(11)10(3,6-12)17-9(7)13/h12H,4-6H2,1-3H3
InChIKeyGVCFPBGZWIRGNQ-UHFFFAOYSA-N
MW298.66 g/mol
LogP2.01
Rot. Bonds6

About 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one

4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one (PubChem CID 134996334) has the molecular formula C10H16ClO6P and a molecular weight of 298.66 g/mol. Its IUPAC name is 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one.

Molecular Properties

Compound Name4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one
PubChem CID134996334
Molecular FormulaC10H16ClO6P
Molecular Weight298.66 g/mol
Exact Mass298.04
IUPAC Name4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one
SMILESCCOP(=O)(OCC)C1=C(Cl)C(C)(CO)OC1=O
InChIInChI=1S/C10H16ClO6P/c1-4-15-18(14,16-5-2)7-8(11)10(3,6-12)17-9(7)13/h12H,4-6H2,1-3H3
InChIKeyGVCFPBGZWIRGNQ-UHFFFAOYSA-N
XLogP2.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-3-trimethylsilylcyclopent-2-en-1-one
CID 102131380
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
4-chloro-3-diethoxyphosphoryl-2-trimethylsilyloxy-2H-furan-5-one
CID 11024339
1,2-dichloro-3-diethoxyphosphorylbenzene
CID 166609863
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634
2-diethoxyphosphoryl-5,5-dimethylcyclopent-2-en-1-one
CID 13431507
carbonochloridic acid;[ethoxy(ethyl)phosphoryl]oxymethanol
CID 88813503
(3S,4R)-3-diethoxyphosphoryl-5,5-dimethyl-4-phenyloxolan-2-one
CID 24766722
2-(4-diethoxyphosphorylphenyl)acetic acid
CID 87462218
1-diethoxyphosphoryl-2-[ethoxy(phenyl)phosphoryl]benzene
CID 12651419
[ethoxy(phenyl)phosphoryl]oxybenzene
CID 12735424
6-diethoxyphosphorylnaphthalen-2-ol
CID 10492986

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one?
The IUPAC name of 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one (CID 134996334) is 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one.
What is the SMILES notation for 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one?
The canonical SMILES for 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one is CCOP(=O)(OCC)C1=C(Cl)C(C)(CO)OC1=O.
What is the InChIKey of 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one?
The InChIKey is GVCFPBGZWIRGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClO6P/c1-4-15-18(14,16-5-2)7-8(11)10(3,6-12)17-9(7)13/h12H,4-6H2,1-3H3.
What are the key properties of 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one?
4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one has a molecular weight of 298.66 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-diethoxyphosphoryl-5-(hydroxymethyl)-5-methylfuran-2-one is sourced from PubChem (CID 134996334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).