2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H30O6 — CID 71656814

About 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71656814) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 71656814
• Molecular Formula: C29H30O6
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.20
• IUPAC Name: 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(O[C@H]2CCOC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
• InChI: InChI=1S/C29H30O6/c1-18-10-25(35-24-8-9-32-17-24)11-19(2)29(18)21-5-3-4-20(12-21)15-33-23-6-7-26-22(13-28(30)31)16-34-27(26)14-23/h3-7,10-12,14,22,24H,8-9,13,15-17H2,1-2H3,(H,30,31)/t22-,24+/m1/s1
• InChIKey: ZTDWGMYBAYEBDZ-VWNXMTODSA-N
• XLogP: 5.67
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 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) is 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(O[C@H]2CCOC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.

What is the InChIKey of 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is ZTDWGMYBAYEBDZ-VWNXMTODSA-N. The full InChI is InChI=1S/C29H30O6/c1-18-10-25(35-24-8-9-32-17-24)11-19(2)29(18)21-5-3-4-20(12-21)15-33-23-6-7-26-22(13-28(30)31)16-34-27(26)14-23/h3-7,10-12,14,22,24H,8-9,13,15-17H2,1-2H3,(H,30,31)/t22-,24+/m1/s1.

What are the key properties of 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 474.55 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71656814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).