3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

C23H14O8 — CID 90689393

IUPAC3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H14O8/c1-11(24)29-14-4-7-18-20(10-14)30-19-9-13(25)3-6-17(19)23(18)16-5-2-12(21(26)27)8-15(16)22(28)31-23/h2-10,25H,1H3,(H,26,27)
InChIKeySMKDDFXPLCLGAP-UHFFFAOYSA-N
MW418.36 g/mol
LogP3.58
Rot. Bonds2

About 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (PubChem CID 90689393) has the molecular formula C23H14O8 and a molecular weight of 418.36 g/mol. Its IUPAC name is 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
PubChem CID90689393
Molecular FormulaC23H14O8
Molecular Weight418.36 g/mol
Exact Mass418.07
IUPAC Name3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H14O8/c1-11(24)29-14-4-7-18-20(10-14)30-19-9-13(25)3-6-17(19)23(18)16-5-2-12(21(26)27)8-15(16)22(28)31-23/h2-10,25H,1H3,(H,26,27)
InChIKeySMKDDFXPLCLGAP-UHFFFAOYSA-N
XLogP3.58
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
(6'-acetyloxy-5-carbonazidoyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 91188977
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
tert-butyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 140772643
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)imino-iminoazanium
CID 6370665
3',10'-dihydroxy-3-oxospiro[2-benzofuran-1,7'-benzo[c]xanthene]-5-carboxylic acid
CID 101063624
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068

Frequently Asked Questions

What is the IUPAC name of 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (CID 90689393) is 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is CC(=O)Oc1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The InChIKey is SMKDDFXPLCLGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O8/c1-11(24)29-14-4-7-18-20(10-14)30-19-9-13(25)3-6-17(19)23(18)16-5-2-12(21(26)27)8-15(16)22(28)31-23/h2-10,25H,1H3,(H,26,27).
What are the key properties of 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid has a molecular weight of 418.36 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 90689393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).