2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H34O7 — CID 90645648

About 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90645648) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 90645648
• Molecular Formula: C31H34O7
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.23
• IUPAC Name: 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: COCC1(COC)Cc2c(cc(C)c(-c3cccc(COc4ccc5c(c4)OC[C@H]5CC(=O)O)c3)c2C)O1
• InChI: InChI=1S/C31H34O7/c1-19-10-28-26(14-31(38-28,17-34-3)18-35-4)20(2)30(19)22-7-5-6-21(11-22)15-36-24-8-9-25-23(12-29(32)33)16-37-27(25)13-24/h5-11,13,23H,12,14-18H2,1-4H3,(H,32,33)/t23-/m1/s1
• InChIKey: FDKPXUZMUVLJAV-HSZRJFAPSA-N
• XLogP: 5.47
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90645648) is 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COCC1(COC)Cc2c(cc(C)c(-c3cccc(COc4ccc5c(c4)OC[C@H]5CC(=O)O)c3)c2C)O1.

What is the InChIKey of 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is FDKPXUZMUVLJAV-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H34O7/c1-19-10-28-26(14-31(38-28,17-34-3)18-35-4)20(2)30(19)22-7-5-6-21(11-22)15-36-24-8-9-25-23(12-29(32)33)16-37-27(25)13-24/h5-11,13,23H,12,14-18H2,1-4H3,(H,32,33)/t23-/m1/s1.

What are the key properties of 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 518.61 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[3-[2,2-bis(methoxymethyl)-4,6-dimethyl-3H-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90645648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).