2-[(3S)-6-[[13-[(4-methyl-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]acetic acid

C33H36O7S — CID 86271319

About 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid

2-[(3S)-6-[[13-[(4-methyl-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]acetic acid (PubChem CID 86271319) has the molecular formula C33H36O7S and a molecular weight of 576.71 g/mol. Its IUPAC name is 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid
• PubChem CID: 86271319
• Molecular Formula: C33H36O7S
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.22
• IUPAC Name: 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid
• SMILES: CC1(COc2ccc3c(c2)CCCc2ccc(COc4ccc5c(c4)OC[C@H]5CC(=O)O)cc2-3)CCS(=O)(=O)CC1
• InChI: InChI=1S/C33H36O7S/c1-33(11-13-41(36,37)14-12-33)21-40-26-7-9-28-24(16-26)4-2-3-23-6-5-22(15-30(23)28)19-38-27-8-10-29-25(17-32(34)35)20-39-31(29)18-27/h5-10,15-16,18,25H,2-4,11-14,17,19-21H2,1H3,(H,34,35)/t25-/m1/s1
• InChIKey: DMIIXLSEFSTXRX-RUZDIDTESA-N
• XLogP: 5.97
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• 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 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid?

The IUPAC name of 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid (CID 86271319) is 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid is CC1(COc2ccc3c(c2)CCCc2ccc(COc4ccc5c(c4)OC[C@H]5CC(=O)O)cc2-3)CCS(=O)(=O)CC1.

What is the InChIKey of 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid?

The InChIKey is DMIIXLSEFSTXRX-RUZDIDTESA-N. The full InChI is InChI=1S/C33H36O7S/c1-33(11-13-41(36,37)14-12-33)21-40-26-7-9-28-24(16-26)4-2-3-23-6-5-22(15-30(23)28)19-38-27-8-10-29-25(17-32(34)35)20-39-31(29)18-27/h5-10,15-16,18,25H,2-4,11-14,17,19-21H2,1H3,(H,34,35)/t25-/m1/s1.

What are the key properties of 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid?

2-[(3S)-6-[[13-[(4-methyl-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]acetic acid has a molecular weight of 576.71 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[13-[(4-methyl-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]acetic acid is sourced from PubChem (CID 86271319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).