2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H34O8 — CID 144836529

IUPAC2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OC[C@H]2OCC(O)CC2O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C31H34O8/c1-18-8-25(37-17-29-27(33)12-23(32)16-39-29)9-19(2)31(18)21-5-3-4-20(10-21)14-36-24-6-7-26-22(11-30(34)35)15-38-28(26)13-24/h3-10,13,22-23,27,29,32-33H,11-12,14-17H2,1-2H3,(H,34,35)/t22?,23?,27?,29-/m1/s1
InChIKeyHZJWKEPFSZWLDZ-XTMFNMKOSA-N
MW534.61 g/mol
LogP4.39
Rot. Bonds9

About 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 144836529) has the molecular formula C31H34O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID144836529
Molecular FormulaC31H34O8
Molecular Weight534.61 g/mol
Exact Mass534.23
IUPAC Name2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OC[C@H]2OCC(O)CC2O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C31H34O8/c1-18-8-25(37-17-29-27(33)12-23(32)16-39-29)9-19(2)31(18)21-5-3-4-20(10-21)14-36-24-6-7-26-22(11-30(34)35)15-38-28(26)13-24/h3-10,13,22-23,27,29,32-33H,11-12,14-17H2,1-2H3,(H,34,35)/t22?,23?,27?,29-/m1/s1
InChIKeyHZJWKEPFSZWLDZ-XTMFNMKOSA-N
XLogP4.39
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-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

Related Compounds

2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118051808
2-[6-[[3-[4-(cyclohexylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144836540
2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141393768
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123746153
2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656906
2-[6-[[3-[4-[3-(dimethylsulfamoyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269038
2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269244
2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656814
2-[6-[[3-[2,6-dimethyl-4-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118054454
2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90647059
2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane
CID 144768043

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 144836529) is 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OC[C@H]2OCC(O)CC2O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.
What is the InChIKey of 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is HZJWKEPFSZWLDZ-XTMFNMKOSA-N. The full InChI is InChI=1S/C31H34O8/c1-18-8-25(37-17-29-27(33)12-23(32)16-39-29)9-19(2)31(18)21-5-3-4-20(10-21)14-36-24-6-7-26-22(11-30(34)35)15-38-28(26)13-24/h3-10,13,22-23,27,29,32-33H,11-12,14-17H2,1-2H3,(H,34,35)/t22?,23?,27?,29-/m1/s1.
What are the key properties of 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 534.61 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[4-[[(2R)-3,5-dihydroxyoxan-2-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 144836529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).