(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate

C23H16O7 — CID 22501387

IUPAC(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate
SMILESCC(=O)OCc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H16O7/c1-12(24)28-11-13-2-5-17-16(8-13)22(27)30-23(17)18-6-3-14(25)9-20(18)29-21-10-15(26)4-7-19(21)23/h2-10,25-26H,11H2,1H3
InChIKeyLIXCNPBKAVAIRP-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.73
Rot. Bonds2

About (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate

(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate (PubChem CID 22501387) has the molecular formula C23H16O7 and a molecular weight of 404.37 g/mol. Its IUPAC name is (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate.

Molecular Properties

Compound Name(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate
PubChem CID22501387
Molecular FormulaC23H16O7
Molecular Weight404.37 g/mol
Exact Mass404.09
IUPAC Name(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate
SMILESCC(=O)OCc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H16O7/c1-12(24)28-11-13-2-5-17-16(8-13)22(27)30-23(17)18-6-3-14(25)9-20(18)29-21-10-15(26)4-7-19(21)23/h2-10,25-26H,11H2,1H3
InChIKeyLIXCNPBKAVAIRP-UHFFFAOYSA-N
XLogP3.73
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154704217
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
CID 70191033
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 67619048
4-(2-aminoethyl)phenol;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 66603289
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3',6'-dihydroxy-6-methylsulfanylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 167023672

Frequently Asked Questions

What is the IUPAC name of (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate?
The IUPAC name of (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate (CID 22501387) is (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate.
What is the SMILES notation for (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate?
The canonical SMILES for (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate is CC(=O)OCc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate?
The InChIKey is LIXCNPBKAVAIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O7/c1-12(24)28-11-13-2-5-17-16(8-13)22(27)30-23(17)18-6-3-14(25)9-20(18)29-21-10-15(26)4-7-19(21)23/h2-10,25-26H,11H2,1H3.
What are the key properties of (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate?
(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate has a molecular weight of 404.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate is sourced from PubChem (CID 22501387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).