carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate

C24H14Cl2O11 — CID 57053994

IUPACcarboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESCOc1cc2c(c(Cl)c1O)Oc1c(cc(OC)c(O)c1Cl)C21OC(=O)c2cc(C(=O)OC(=O)O)ccc21
InChIInChI=1S/C24H14Cl2O11/c1-33-13-6-11-19(15(25)17(13)27)35-20-12(7-14(34-2)18(28)16(20)26)24(11)10-4-3-8(21(29)36-23(31)32)5-9(10)22(30)37-24/h3-7,27-28H,1-2H3,(H,31,32)
InChIKeyIEPAETPWTKGPQN-UHFFFAOYSA-N
MW549.27 g/mol
LogP4.82
Rot. Bonds3

About carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate

carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (PubChem CID 57053994) has the molecular formula C24H14Cl2O11 and a molecular weight of 549.27 g/mol. Its IUPAC name is carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Namecarboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
PubChem CID57053994
Molecular FormulaC24H14Cl2O11
Molecular Weight549.27 g/mol
Exact Mass547.99
IUPAC Namecarboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESCOc1cc2c(c(Cl)c1O)Oc1c(cc(OC)c(O)c1Cl)C21OC(=O)c2cc(C(=O)OC(=O)O)ccc21
InChIInChI=1S/C24H14Cl2O11/c1-33-13-6-11-19(15(25)17(13)27)35-20-12(7-14(34-2)18(28)16(20)26)24(11)10-4-3-8(21(29)36-23(31)32)5-9(10)22(30)37-24/h3-7,27-28H,1-2H3,(H,31,32)
InChIKeyIEPAETPWTKGPQN-UHFFFAOYSA-N
XLogP4.82
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.27
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate with MolForge

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Related Compounds

3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 10721007
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
3-(4-chloro-2-hydroxy-5-methoxyphenyl)-3-[4-(dimethylamino)-2-methoxyphenyl]-2-benzofuran-1-one
CID 22292499
(E)-4-amino-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-oxobut-2-enoic acid
CID 70418993
methyl 11'-ethyl-9'-methyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-9,21-diazahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1(25),2(15),4(13),5(10),11,16-hexaene]-5-carboxylate
CID 142357647
(2,5-dioxopyrrolidin-1-yl) 1',3',6',8'-tetrachloro-2',7'-dihydroxy-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxylate
CID 138492619
acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury
CID 11979400
tert-butyl 6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620200
6,7-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 66704970
3',10'-dihydroxy-3-oxospiro[2-benzofuran-1,7'-benzo[c]xanthene]-5-carboxylic acid
CID 101063624
1-[2',7'-dichloro-6'-(methoxymethoxy)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylic acid
CID 138489656

Frequently Asked Questions

What is the IUPAC name of carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The IUPAC name of carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (CID 57053994) is carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.
What is the SMILES notation for carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The canonical SMILES for carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is COc1cc2c(c(Cl)c1O)Oc1c(cc(OC)c(O)c1Cl)C21OC(=O)c2cc(C(=O)OC(=O)O)ccc21.
What is the InChIKey of carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The InChIKey is IEPAETPWTKGPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2O11/c1-33-13-6-11-19(15(25)17(13)27)35-20-12(7-14(34-2)18(28)16(20)26)24(11)10-4-3-8(21(29)36-23(31)32)5-9(10)22(30)37-24/h3-7,27-28H,1-2H3,(H,31,32).
What are the key properties of carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate has a molecular weight of 549.27 g/mol, XLogP of 4.82, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 57053994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).