[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate

C22H17O9P — CID 155410904

IUPAC[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
SMILESCOc1ccc2c(c1)Oc1c(ccc(OP(=O)(O)O)c1CO)C21OC(=O)c2ccccc21
InChIInChI=1S/C22H17O9P/c1-28-12-6-7-16-19(10-12)29-20-14(11-23)18(31-32(25,26)27)9-8-17(20)22(16)15-5-3-2-4-13(15)21(24)30-22/h2-10,23H,11H2,1H3,(H2,25,26,27)
InChIKeyFETIOCKDPDDFRZ-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.23
Rot. Bonds4

About [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate

[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate (PubChem CID 155410904) has the molecular formula C22H17O9P and a molecular weight of 456.34 g/mol. Its IUPAC name is [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
PubChem CID155410904
Molecular FormulaC22H17O9P
Molecular Weight456.34 g/mol
Exact Mass456.06
IUPAC Name[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate
SMILESCOc1ccc2c(c1)Oc1c(ccc(OP(=O)(O)O)c1CO)C21OC(=O)c2ccccc21
InChIInChI=1S/C22H17O9P/c1-28-12-6-7-16-19(10-12)29-20-14(11-23)18(31-32(25,26)27)9-8-17(20)22(16)15-5-3-2-4-13(15)21(24)30-22/h2-10,23H,11H2,1H3,(H2,25,26,27)
InChIKeyFETIOCKDPDDFRZ-UHFFFAOYSA-N
XLogP3.23
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) hydrogen phosphate
CID 42614803
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
6'-methoxy-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbaldehyde
CID 170415482
4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155411167
3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
CID 158761491
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
3',6'-bis(4-methoxyanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21242146
O-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)methanethioate
CID 153370334
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68807666
3'-azidooxy-6'-(methoxymethoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 175118744

Frequently Asked Questions

What is the IUPAC name of [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate?
The IUPAC name of [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate (CID 155410904) is [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate.
What is the SMILES notation for [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate?
The canonical SMILES for [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate is COc1ccc2c(c1)Oc1c(ccc(OP(=O)(O)O)c1CO)C21OC(=O)c2ccccc21.
What is the InChIKey of [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate?
The InChIKey is FETIOCKDPDDFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17O9P/c1-28-12-6-7-16-19(10-12)29-20-14(11-23)18(31-32(25,26)27)9-8-17(20)22(16)15-5-3-2-4-13(15)21(24)30-22/h2-10,23H,11H2,1H3,(H2,25,26,27).
What are the key properties of [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate?
[4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate has a molecular weight of 456.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4'-(hydroxymethyl)-6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] dihydrogen phosphate is sourced from PubChem (CID 155410904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).