2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid

C14H10O8 — CID 782715

IUPAC2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(=O)c2cc3c(cc21)C(=O)O[C@@H]3CC(=O)O
InChIInChI=1S/C14H10O8/c15-11(16)3-9-5-1-7-6(2-8(5)14(20)21-9)10(4-12(17)18)22-13(7)19/h1-2,9-10H,3-4H2,(H,15,16)(H,17,18)/t9-,10+
InChIKeyIUKYJNCDSUILBM-AOOOYVTPSA-N
MW306.23 g/mol
LogP1.06
Rot. Bonds4

About 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid

2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid (PubChem CID 782715) has the molecular formula C14H10O8 and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid
PubChem CID782715
Molecular FormulaC14H10O8
Molecular Weight306.23 g/mol
Exact Mass306.04
IUPAC Name2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(=O)c2cc3c(cc21)C(=O)O[C@@H]3CC(=O)O
InChIInChI=1S/C14H10O8/c15-11(16)3-9-5-1-7-6(2-8(5)14(20)21-9)10(4-12(17)18)22-13(7)19/h1-2,9-10H,3-4H2,(H,15,16)(H,17,18)/t9-,10+
InChIKeyIUKYJNCDSUILBM-AOOOYVTPSA-N
XLogP1.06
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid (CID 782715) is 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid is O=C(O)C[C@@H]1OC(=O)c2cc3c(cc21)C(=O)O[C@@H]3CC(=O)O.
What is the InChIKey of 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid?
The InChIKey is IUKYJNCDSUILBM-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H10O8/c15-11(16)3-9-5-1-7-6(2-8(5)14(20)21-9)10(4-12(17)18)22-13(7)19/h1-2,9-10H,3-4H2,(H,15,16)(H,17,18)/t9-,10+.
What are the key properties of 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid?
2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid has a molecular weight of 306.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-1-(carboxymethyl)-3,7-dioxo-1,5-dihydrofuro[3,4-f][2]benzofuran-5-yl]acetic acid is sourced from PubChem (CID 782715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).