1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole

C37H39NO4 — CID 101350088

About 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole

1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole (PubChem CID 101350088) has the molecular formula C37H39NO4 and a molecular weight of 561.72 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole
• PubChem CID: 101350088
• Molecular Formula: C37H39NO4
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.29
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole
• SMILES: Cc1cc2c(cc1C)N([C@@H]1O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]3OC(C)(C)O[C@H]31)CC2
• InChI: InChI=1S/C37H39NO4/c1-25-22-27-20-21-38(31(27)23-26(25)2)35-34-33(41-36(3,4)42-34)32(40-35)24-39-37(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,22-23,32-35H,20-21,24H2,1-4H3/t32-,33-,34-,35-/m1/s1
• InChIKey: VYQMVMMPVRQEPR-BAQBVXSRSA-N
• XLogP: 6.92
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole (CID 101350088) is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole is Cc1cc2c(cc1C)N([C@@H]1O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]3OC(C)(C)O[C@H]31)CC2.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole?

The InChIKey is VYQMVMMPVRQEPR-BAQBVXSRSA-N. The full InChI is InChI=1S/C37H39NO4/c1-25-22-27-20-21-38(31(27)23-26(25)2)35-34-33(41-36(3,4)42-34)32(40-35)24-39-37(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-19,22-23,32-35H,20-21,24H2,1-4H3/t32-,33-,34-,35-/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole?

1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole has a molecular weight of 561.72 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5,6-dimethyl-2,3-dihydroindole is sourced from PubChem (CID 101350088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).