5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate

C53H72O12S2 — CID 163743618

About 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate

5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate (PubChem CID 163743618) has the molecular formula C53H72O12S2 and a molecular weight of 965.28 g/mol. Its IUPAC name is 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate.

Molecular Properties

• Compound Name: 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate
• PubChem CID: 163743618
• Molecular Formula: C53H72O12S2
• Molecular Weight: 965.28 g/mol
• Exact Mass: 964.45
• IUPAC Name: 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCS2(C)CCC(=O)OCCCCCOC(=O)CCS2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C53H72O12S2/c1-56-42-16-14-36(28-44(42)58-3)30-50-40-34-48(62-7)46(60-5)32-38(40)18-24-66(50,9)26-20-52(54)64-22-12-11-13-23-65-53(55)21-27-67(10)25-19-39-33-47(61-6)49(63-8)35-41(39)51(67)31-37-15-17-43(57-2)45(29-37)59-4/h14-17,28-29,32-35,50-51H,11-13,18-27,30-31H2,1-10H3/t50-,51?/m1/s1
• InChIKey: LJXAASKFSSQYJO-GVTNDEKZSA-N
• XLogP: 10.04
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.28
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate?

The IUPAC name of 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate (CID 163743618) is 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate.

What is the SMILES notation for 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate?

The canonical SMILES for 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate is COc1ccc(CC2c3cc(OC)c(OC)cc3CCS2(C)CCC(=O)OCCCCCOC(=O)CCS2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate?

The InChIKey is LJXAASKFSSQYJO-GVTNDEKZSA-N. The full InChI is InChI=1S/C53H72O12S2/c1-56-42-16-14-36(28-44(42)58-3)30-50-40-34-48(62-7)46(60-5)32-38(40)18-24-66(50,9)26-20-52(54)64-22-12-11-13-23-65-53(55)21-27-67(10)25-19-39-33-47(61-6)49(63-8)35-41(39)51(67)31-37-15-17-43(57-2)45(29-37)59-4/h14-17,28-29,32-35,50-51H,11-13,18-27,30-31H2,1-10H3/t50-,51?/m1/s1.

What are the key properties of 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate?

5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate has a molecular weight of 965.28 g/mol, XLogP of 10.04, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isothiochromen-2-yl]propanoate is sourced from PubChem (CID 163743618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).