3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid

C33H36O7S — CID 129107198

About 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid

3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid (PubChem CID 129107198) has the molecular formula C33H36O7S and a molecular weight of 576.71 g/mol. Its IUPAC name is 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid
• PubChem CID: 129107198
• Molecular Formula: C33H36O7S
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.22
• IUPAC Name: 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid
• SMILES: O=C(O)CC[C@@H]1COc2cc(OCc3ccc4c(c3)-c3ccc(OCC5CCS(=O)(=O)CC5)cc3CCC4)ccc21
• InChI: InChI=1S/C33H36O7S/c34-33(35)11-6-26-21-40-32-18-28(8-10-30(26)32)39-20-23-4-5-24-2-1-3-25-17-27(7-9-29(25)31(24)16-23)38-19-22-12-14-41(36,37)15-13-22/h4-5,7-10,16-18,22,26H,1-3,6,11-15,19-21H2,(H,34,35)/t26-/m1/s1
• InChIKey: FCHZSMDRIMUFGT-AREMUKBSSA-N
• XLogP: 5.97
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid?

The IUPAC name of 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid (CID 129107198) is 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid.

What is the SMILES notation for 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid?

The canonical SMILES for 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid is O=C(O)CC[C@@H]1COc2cc(OCc3ccc4c(c3)-c3ccc(OCC5CCS(=O)(=O)CC5)cc3CCC4)ccc21.

What is the InChIKey of 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid?

The InChIKey is FCHZSMDRIMUFGT-AREMUKBSSA-N. The full InChI is InChI=1S/C33H36O7S/c34-33(35)11-6-26-21-40-32-18-28(8-10-30(26)32)39-20-23-4-5-24-2-1-3-25-17-27(7-9-29(25)31(24)16-23)38-19-22-12-14-41(36,37)15-13-22/h4-5,7-10,16-18,22,26H,1-3,6,11-15,19-21H2,(H,34,35)/t26-/m1/s1.

What are the key properties of 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid?

3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid has a molecular weight of 576.71 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-6-[[13-[(1,1-dioxothian-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]propanoic acid is sourced from PubChem (CID 129107198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).