2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

C32H36O8S — CID 66621421

About 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 66621421) has the molecular formula C32H36O8S and a molecular weight of 580.70 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
• PubChem CID: 66621421
• Molecular Formula: C32H36O8S
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.21
• IUPAC Name: 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
• SMILES: Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)c1
• InChI: InChI=1S/C32H36O8S/c1-20-13-26(40-19-32(35)9-11-41(36,37)12-10-32)14-21(2)30(20)24-6-4-5-23(15-24)17-38-25-7-8-27-28(22(3)31(33)34)18-39-29(27)16-25/h4-8,13-16,22,28,35H,9-12,17-19H2,1-3H3,(H,33,34)/t22?,28-/m0/s1
• InChIKey: ACKUZHXNWPXVAS-WNWQKLGWSA-N
• XLogP: 5.06
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?

The IUPAC name of 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 66621421) is 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

What is the SMILES notation for 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?

The canonical SMILES for 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)c1.

What is the InChIKey of 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?

The InChIKey is ACKUZHXNWPXVAS-WNWQKLGWSA-N. The full InChI is InChI=1S/C32H36O8S/c1-20-13-26(40-19-32(35)9-11-41(36,37)12-10-32)14-21(2)30(20)24-6-4-5-23(15-24)17-38-25-7-8-27-28(22(3)31(33)34)18-39-29(27)16-25/h4-8,13-16,22,28,35H,9-12,17-19H2,1-3H3,(H,33,34)/t22?,28-/m0/s1.

What are the key properties of 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?

2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 580.70 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 66621421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).