2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H32O7 — CID 144768018

About 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 144768018) has the molecular formula C32H32O7 and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 144768018
• Molecular Formula: C32H32O7
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OC2COC3OCC[C@@H]23)c2c(c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)CC2
• InChI: InChI=1S/C32H32O7/c1-18-11-28(39-29-17-38-32-26(29)9-10-35-32)24-7-8-25(24)31(18)20-4-2-3-19(12-20)15-36-22-5-6-23-21(13-30(33)34)16-37-27(23)14-22/h2-6,11-12,14,21,26,29,32H,7-10,13,15-17H2,1H3,(H,33,34)/t21-,26+,29?,32?/m1/s1
• InChIKey: UDNZGEZYUVMTDH-PSRBNYJOSA-N
• XLogP: 5.43
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 144768018) is 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OC2COC3OCC[C@@H]23)c2c(c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)CC2.

What is the InChIKey of 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is UDNZGEZYUVMTDH-PSRBNYJOSA-N. The full InChI is InChI=1S/C32H32O7/c1-18-11-28(39-29-17-38-32-26(29)9-10-35-32)24-7-8-25(24)31(18)20-4-2-3-19(12-20)15-36-22-5-6-23-21(13-30(33)34)16-37-27(23)14-22/h2-6,11-12,14,21,26,29,32H,7-10,13,15-17H2,1H3,(H,33,34)/t21-,26+,29?,32?/m1/s1.

What are the key properties of 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 528.60 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[3-[5-[[(3aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy]-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 144768018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).