2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid

C27H30O6 — CID 138628416

IUPAC2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C1(CC(=O)O)C(=O)c3ccccc3C1(CC(=O)O)O2
InChIInChI=1S/C27H30O6/c1-24(2,3)15-11-18(25(4,5)6)22-19(12-15)26(13-20(28)29)23(32)16-9-7-8-10-17(16)27(26,33-22)14-21(30)31/h7-12H,13-14H2,1-6H3,(H,28,29)(H,30,31)
InChIKeyHUFUJSVDHPFSOJ-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.95
Rot. Bonds4

About 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid

2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid (PubChem CID 138628416) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid.

Molecular Properties

Compound Name2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid
PubChem CID138628416
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C1(CC(=O)O)C(=O)c3ccccc3C1(CC(=O)O)O2
InChIInChI=1S/C27H30O6/c1-24(2,3)15-11-18(25(4,5)6)22-19(12-15)26(13-20(28)29)23(32)16-9-7-8-10-17(16)27(26,33-22)14-21(30)31/h7-12H,13-14H2,1-6H3,(H,28,29)(H,30,31)
InChIKeyHUFUJSVDHPFSOJ-UHFFFAOYSA-N
XLogP4.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid?
The IUPAC name of 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid (CID 138628416) is 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid.
What is the SMILES notation for 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid?
The canonical SMILES for 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C1(CC(=O)O)C(=O)c3ccccc3C1(CC(=O)O)O2.
What is the InChIKey of 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid?
The InChIKey is HUFUJSVDHPFSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-24(2,3)15-11-18(25(4,5)6)22-19(12-15)26(13-20(28)29)23(32)16-9-7-8-10-17(16)27(26,33-22)14-21(30)31/h7-12H,13-14H2,1-6H3,(H,28,29)(H,30,31).
What are the key properties of 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid?
2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid has a molecular weight of 450.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,8-ditert-butyl-9b-(carboxymethyl)-10-oxoindeno[1,2-b][1]benzofuran-4b-yl]acetic acid is sourced from PubChem (CID 138628416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).