[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate

C22H19O8P — CID 54751801

IUPAC[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCOP(=O)(O)O)ccc23)c(C)c1
InChIInChI=1S/C22H19O8P/c1-13-9-15(27-2)4-7-17(13)22-18-6-3-14(23)10-20(18)30-21-11-16(5-8-19(21)22)28-12-29-31(24,25)26/h3-11H,12H2,1-2H3,(H2,24,25,26)
InChIKeySWVPGTUNGPRCDP-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.33
Rot. Bonds6

About [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate

[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate (PubChem CID 54751801) has the molecular formula C22H19O8P and a molecular weight of 442.36 g/mol. Its IUPAC name is [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate
PubChem CID54751801
Molecular FormulaC22H19O8P
Molecular Weight442.36 g/mol
Exact Mass442.08
IUPAC Name[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCOP(=O)(O)O)ccc23)c(C)c1
InChIInChI=1S/C22H19O8P/c1-13-9-15(27-2)4-7-17(13)22-18-6-3-14(23)10-20(18)30-21-11-16(5-8-19(21)22)28-12-29-31(24,25)26/h3-11H,12H2,1-2H3,(H2,24,25,26)
InChIKeySWVPGTUNGPRCDP-UHFFFAOYSA-N
XLogP4.33
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate?
The IUPAC name of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate (CID 54751801) is [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate.
What is the SMILES notation for [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate?
The canonical SMILES for [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate is COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCOP(=O)(O)O)ccc23)c(C)c1.
What is the InChIKey of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate?
The InChIKey is SWVPGTUNGPRCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O8P/c1-13-9-15(27-2)4-7-17(13)22-18-6-3-14(23)10-20(18)30-21-11-16(5-8-19(21)22)28-12-29-31(24,25)26/h3-11H,12H2,1-2H3,(H2,24,25,26).
What are the key properties of [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate?
[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate has a molecular weight of 442.36 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 54751801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).