2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H34O6S — CID 144692331

About 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 144692331) has the molecular formula C32H34O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 144692331
• Molecular Formula: C32H34O6S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)CC1COc2cc(OCc3ccc4c(c3)-c3ccc(OCC5(O)CCSCC5)cc3CCC4)ccc21
• InChI: InChI=1S/C32H34O6S/c33-31(34)16-24-19-37-30-17-26(7-9-28(24)30)36-18-21-4-5-22-2-1-3-23-15-25(6-8-27(23)29(22)14-21)38-20-32(35)10-12-39-13-11-32/h4-9,14-15,17,24,35H,1-3,10-13,16,18-20H2,(H,33,34)
• InChIKey: NTIJZUPAKWJGJX-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 144692331) is 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3ccc4c(c3)-c3ccc(OCC5(O)CCSCC5)cc3CCC4)ccc21.

What is the InChIKey of 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is NTIJZUPAKWJGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6S/c33-31(34)16-24-19-37-30-17-26(7-9-28(24)30)36-18-21-4-5-22-2-1-3-23-15-25(6-8-27(23)29(22)14-21)38-20-32(35)10-12-39-13-11-32/h4-9,14-15,17,24,35H,1-3,10-13,16,18-20H2,(H,33,34).

What are the key properties of 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 546.69 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[13-[(4-hydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 144692331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).