2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

C58H48O22 — CID 71312236

IUPAC2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESO=C(O)CCCc1cc2c(cc1O)Oc1cc(O)c(CCCC(=O)O)cc1C21OC(=O)c2cc(C(=O)O)ccc21.O=C(O)CCCc1cc2c(cc1O)Oc1cc(O)c(CCCC(=O)O)cc1C21OC(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/2C29H24O11/c30-21-12-23-19(10-14(21)3-1-5-25(32)33)29(18-8-7-16(27(36)37)9-17(18)28(38)40-29)20-11-15(4-2-6-26(34)35)22(31)13-24(20)39-23;30-21-12-23-19(9-14(21)3-1-5-25(32)33)29(18-11-16(27(36)37)7-8-17(18)28(38)40-29)20-10-15(4-2-6-26(34)35)22(31)13-24(20)39-23/h2*7-13,30-31H,1-6H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyYKFRFHRHRHPYNI-UHFFFAOYSA-N
MW1097.00 g/mol
LogP8.36
Rot. Bonds18

About 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (PubChem CID 71312236) has the molecular formula C58H48O22 and a molecular weight of 1097.00 g/mol. Its IUPAC name is 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
PubChem CID71312236
Molecular FormulaC58H48O22
Molecular Weight1097.00 g/mol
Exact Mass1096.26
IUPAC Name2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESO=C(O)CCCc1cc2c(cc1O)Oc1cc(O)c(CCCC(=O)O)cc1C21OC(=O)c2cc(C(=O)O)ccc21.O=C(O)CCCc1cc2c(cc1O)Oc1cc(O)c(CCCC(=O)O)cc1C21OC(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/2C29H24O11/c30-21-12-23-19(10-14(21)3-1-5-25(32)33)29(18-8-7-16(27(36)37)9-17(18)28(38)40-29)20-11-15(4-2-6-26(34)35)22(31)13-24(20)39-23;30-21-12-23-19(9-14(21)3-1-5-25(32)33)29(18-11-16(27(36)37)7-8-17(18)28(38)40-29)20-10-15(4-2-6-26(34)35)22(31)13-24(20)39-23/h2*7-13,30-31H,1-6H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyYKFRFHRHRHPYNI-UHFFFAOYSA-N
XLogP8.36
TPSA375.78 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001097.00
LogP ≤ 58.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid with MolForge

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Related Compounds

2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 22664920
2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 131952933
2'-chloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 175430807
3',6'-dihydroxy-2',7'-dipropylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69249791
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
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;tetradecanoic acid
CID 89438548
5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 131715159
sodium 2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetate
CID 44630172
3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102394109
3',10'-dihydroxy-3-oxospiro[2-benzofuran-1,7'-benzo[c]xanthene]-5-carboxylic acid
CID 101063624
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148

Frequently Asked Questions

What is the IUPAC name of 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (CID 71312236) is 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is O=C(O)CCCc1cc2c(cc1O)Oc1cc(O)c(CCCC(=O)O)cc1C21OC(=O)c2cc(C(=O)O)ccc21.O=C(O)CCCc1cc2c(cc1O)Oc1cc(O)c(CCCC(=O)O)cc1C21OC(=O)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The InChIKey is YKFRFHRHRHPYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H24O11/c30-21-12-23-19(10-14(21)3-1-5-25(32)33)29(18-8-7-16(27(36)37)9-17(18)28(38)40-29)20-11-15(4-2-6-26(34)35)22(31)13-24(20)39-23;30-21-12-23-19(9-14(21)3-1-5-25(32)33)29(18-11-16(27(36)37)7-8-17(18)28(38)40-29)20-10-15(4-2-6-26(34)35)22(31)13-24(20)39-23/h2*7-13,30-31H,1-6H2,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid has a molecular weight of 1097.00 g/mol, XLogP of 8.36, 18 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 71312236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).