acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C22H16O7 — CID 2734982

IUPACacetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(=O)O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C2H4O2/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;1-2(3)4/h1-10,21-22H;1H3,(H,3,4)
InChIKeyCPRVUBZYHZGASQ-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.76
Rot. Bonds

About acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 2734982) has the molecular formula C22H16O7 and a molecular weight of 392.36 g/mol. Its IUPAC name is acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Nameacetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID2734982
Molecular FormulaC22H16O7
Molecular Weight392.36 g/mol
Exact Mass392.09
IUPAC Nameacetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(=O)O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C2H4O2/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;1-2(3)4/h1-10,21-22H;1H3,(H,3,4)
InChIKeyCPRVUBZYHZGASQ-UHFFFAOYSA-N
XLogP3.76
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
(Z)-4-amino-4-oxobut-2-enoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70418508
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;prop-2-enamide
CID 18433884
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548

Frequently Asked Questions

What is the IUPAC name of acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 2734982) is acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CC(=O)O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is CPRVUBZYHZGASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C2H4O2/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;1-2(3)4/h1-10,21-22H;1H3,(H,3,4).
What are the key properties of acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 392.36 g/mol, XLogP of 3.76, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 2734982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).