(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

C22H14O6 — CID 57227385

IUPAC(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILES[2H]c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(OC(C)=O)ccc21
InChIInChI=1S/C22H14O6/c1-12(23)26-14-7-9-18-20(11-14)27-19-10-13(24)6-8-17(19)22(18)16-5-3-2-4-15(16)21(25)28-22/h2-11,24H,1H3/i4D
InChIKeySIOSUSOSPIZPGV-QYKNYGDISA-N
MW375.35 g/mol
LogP3.89
Rot. Bonds1

About (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (PubChem CID 57227385) has the molecular formula C22H14O6 and a molecular weight of 375.35 g/mol. Its IUPAC name is (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.

Molecular Properties

Compound Name(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
PubChem CID57227385
Molecular FormulaC22H14O6
Molecular Weight375.35 g/mol
Exact Mass375.09
IUPAC Name(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
SMILES[2H]c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(OC(C)=O)ccc21
InChIInChI=1S/C22H14O6/c1-12(23)26-14-7-9-18-20(11-14)27-19-10-13(24)6-8-17(19)22(18)16-5-3-2-4-15(16)21(25)28-22/h2-11,24H,1H3/i4D
InChIKeySIOSUSOSPIZPGV-QYKNYGDISA-N
XLogP3.89
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735

Frequently Asked Questions

What is the IUPAC name of (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The IUPAC name of (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (CID 57227385) is (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.
What is the SMILES notation for (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The canonical SMILES for (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is [2H]c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(OC(C)=O)ccc21.
What is the InChIKey of (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
The InChIKey is SIOSUSOSPIZPGV-QYKNYGDISA-N. The full InChI is InChI=1S/C22H14O6/c1-12(23)26-14-7-9-18-20(11-14)27-19-10-13(24)6-8-17(19)22(18)16-5-3-2-4-15(16)21(25)28-22/h2-11,24H,1H3/i4D.
What are the key properties of (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate has a molecular weight of 375.35 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is sourced from PubChem (CID 57227385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).