[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate

C15H22O8P2 — CID 87979302

IUPAC[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
SMILESCOP(=O)(CP(=O)(OC)Oc1ccccc1)Oc1ccccc1.O.O
InChIInChI=1S/C15H18O6P2.2H2O/c1-18-22(16,20-14-9-5-3-6-10-14)13-23(17,19-2)21-15-11-7-4-8-12-15;;/h3-12H,13H2,1-2H3;2*1H2
InChIKeyHQBLETJCMIRLGN-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.13
Rot. Bonds8

About [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate

[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate (PubChem CID 87979302) has the molecular formula C15H22O8P2 and a molecular weight of 392.28 g/mol. Its IUPAC name is [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate.

Molecular Properties

Compound Name[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
PubChem CID87979302
Molecular FormulaC15H22O8P2
Molecular Weight392.28 g/mol
Exact Mass392.08
IUPAC Name[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
SMILESCOP(=O)(CP(=O)(OC)Oc1ccccc1)Oc1ccccc1.O.O
InChIInChI=1S/C15H18O6P2.2H2O/c1-18-22(16,20-14-9-5-3-6-10-14)13-23(17,19-2)21-15-11-7-4-8-12-15;;/h3-12H,13H2,1-2H3;2*1H2
InChIKeyHQBLETJCMIRLGN-UHFFFAOYSA-N
XLogP3.13
TPSA134.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.13
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

[2-dimethoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 132915786
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
[methoxy(prop-2-enyl)phosphoryl]oxybenzene
CID 54095203
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
[methoxy(methyl)phosphoryl]oxybenzene
CID 564592
dimethyl phenyl phosphate;ethane;trimethyl phosphate
CID 90867053
triphenyl phosphate;hydrate
CID 66881958
2-[formyl-[[methoxy(phenoxy)phosphoryl]methyl]amino]acetic acid
CID 88709753
N-[methylamino(phenoxy)phosphoryl]methanamine
CID 15643
phenyl dimethoxyphosphorylmethanesulfonate
CID 90222455
[chloromethyl(ethoxy)phosphoryl]oxybenzene
CID 71429135
methyl 2-[formyl-[[methoxy(phenoxy)phosphoryl]methyl]amino]acetate
CID 88710449

Frequently Asked Questions

What is the IUPAC name of [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate?
The IUPAC name of [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate (CID 87979302) is [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate.
What is the SMILES notation for [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate?
The canonical SMILES for [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate is COP(=O)(CP(=O)(OC)Oc1ccccc1)Oc1ccccc1.O.O.
What is the InChIKey of [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate?
The InChIKey is HQBLETJCMIRLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6P2.2H2O/c1-18-22(16,20-14-9-5-3-6-10-14)13-23(17,19-2)21-15-11-7-4-8-12-15;;/h3-12H,13H2,1-2H3;2*1H2.
What are the key properties of [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate?
[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate has a molecular weight of 392.28 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate is sourced from PubChem (CID 87979302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).