1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol

C13H21F2O6P — CID 11078381

IUPAC1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol
SMILESCCOP(=O)(OCC)C(F)(F)C1(O)C=CC(OC)(OC)C=C1
InChIInChI=1S/C13H21F2O6P/c1-5-20-22(17,21-6-2)13(14,15)11(16)7-9-12(18-3,19-4)10-8-11/h7-10,16H,5-6H2,1-4H3
InChIKeyGSYNWWANVLGCQN-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.69
Rot. Bonds8

About 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol

1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol (PubChem CID 11078381) has the molecular formula C13H21F2O6P and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol
PubChem CID11078381
Molecular FormulaC13H21F2O6P
Molecular Weight342.28 g/mol
Exact Mass342.10
IUPAC Name1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol
SMILESCCOP(=O)(OCC)C(F)(F)C1(O)C=CC(OC)(OC)C=C1
InChIInChI=1S/C13H21F2O6P/c1-5-20-22(17,21-6-2)13(14,15)11(16)7-9-12(18-3,19-4)10-8-11/h7-10,16H,5-6H2,1-4H3
InChIKeyGSYNWWANVLGCQN-UHFFFAOYSA-N
XLogP2.69
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909
1-[diethoxyphosphoryl(difluoro)methyl]-4-methoxybenzene
CID 15272442
2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
CID 134872139
methyl 2-[diethoxyphosphoryl(difluoro)methyl]prop-2-enoate
CID 10778546
trans-ethyl (1S,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-2-methylcyclopropane-1-carboxylate
CID 10543244
(3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol
CID 11485387
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 101023867
[(1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopropyl]methanol
CID 101002673
trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate
CID 101002671
2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
CID 14268059
tributyl-[diethoxyphosphoryl(difluoro)methyl]phosphanium
CID 71317741
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394

Frequently Asked Questions

What is the IUPAC name of 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol?
The IUPAC name of 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol (CID 11078381) is 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol?
The canonical SMILES for 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol is CCOP(=O)(OCC)C(F)(F)C1(O)C=CC(OC)(OC)C=C1.
What is the InChIKey of 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol?
The InChIKey is GSYNWWANVLGCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2O6P/c1-5-20-22(17,21-6-2)13(14,15)11(16)7-9-12(18-3,19-4)10-8-11/h7-10,16H,5-6H2,1-4H3.
What are the key properties of 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol?
1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol has a molecular weight of 342.28 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 11078381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).