diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate

C34H36O8 — CID 134917648

About diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate

diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate (PubChem CID 134917648) has the molecular formula C34H36O8 and a molecular weight of 572.65 g/mol. Its IUPAC name is diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate
• PubChem CID: 134917648
• Molecular Formula: C34H36O8
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.24
• IUPAC Name: diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)=C1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C34H36O8/c1-5-37-31(35)27(32(36)38-6-2)29-30-28(41-33(3,4)42-30)26(40-29)22-39-34(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,28,30H,5-6,22H2,1-4H3/t26-,28-,30-/m1/s1
• InChIKey: YXTXDCAGYNPVGF-YQKLYGQBSA-N
• XLogP: 5.29
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate?

The IUPAC name of diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate (CID 134917648) is diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate.

What is the SMILES notation for diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate?

The canonical SMILES for diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.

What is the InChIKey of diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate?

The InChIKey is YXTXDCAGYNPVGF-YQKLYGQBSA-N. The full InChI is InChI=1S/C34H36O8/c1-5-37-31(35)27(32(36)38-6-2)29-30-28(41-33(3,4)42-30)26(40-29)22-39-34(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,28,30H,5-6,22H2,1-4H3/t26-,28-,30-/m1/s1.

What are the key properties of diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate?

diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate has a molecular weight of 572.65 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate is sourced from PubChem (CID 134917648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).