6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid

C37H39NO10 — CID 168830110

About 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid

6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid (PubChem CID 168830110) has the molecular formula C37H39NO10 and a molecular weight of 657.72 g/mol. Its IUPAC name is 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid
• PubChem CID: 168830110
• Molecular Formula: C37H39NO10
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.26
• IUPAC Name: 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid
• SMILES: COc1ccc(C(O[C@@H]2C3OC(C4C(=O)N(CCCCCC(=O)O)C(=O)C43)[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H39NO10/c1-22(39)46-33-31-29-30(36(43)38(35(29)42)21-9-5-8-12-28(40)41)32(47-31)34(33)48-37(23-10-6-4-7-11-23,24-13-17-26(44-2)18-14-24)25-15-19-27(45-3)20-16-25/h4,6-7,10-11,13-20,29-34H,5,8-9,12,21H2,1-3H3,(H,40,41)/t29?,30?,31?,32?,33-,34+/m0/s1
• InChIKey: VDJWXPKTXWYCGV-CSYVNIGBSA-N
• XLogP: 4.34
• TPSA: 137.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid (CID 168830110) is 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid is COc1ccc(C(O[C@@H]2C3OC(C4C(=O)N(CCCCCC(=O)O)C(=O)C43)[C@@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid?

The InChIKey is VDJWXPKTXWYCGV-CSYVNIGBSA-N. The full InChI is InChI=1S/C37H39NO10/c1-22(39)46-33-31-29-30(36(43)38(35(29)42)21-9-5-8-12-28(40)41)32(47-31)34(33)48-37(23-10-6-4-7-11-23,24-13-17-26(44-2)18-14-24)25-15-19-27(45-3)20-16-25/h4,6-7,10-11,13-20,29-34H,5,8-9,12,21H2,1-3H3,(H,40,41)/t29?,30?,31?,32?,33-,34+/m0/s1.

What are the key properties of 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid?

6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid has a molecular weight of 657.72 g/mol, XLogP of 4.34, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S,6R)-5-acetyloxy-6-[bis(4-methoxyphenyl)-phenylmethoxy]-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 168830110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).