(3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

C32H36O6 — CID 11191557

About (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

(3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 11191557) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

• Compound Name: (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
• PubChem CID: 11191557
• Molecular Formula: C32H36O6
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.25
• IUPAC Name: (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
• SMILES: C=C[C@@]1(OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C32H36O6/c1-4-32(35-22-26-18-12-7-13-19-26)28(36-30-29(32)37-31(2,3)38-30)27(34-21-25-16-10-6-11-17-25)23-33-20-24-14-8-5-9-15-24/h4-19,27-30H,1,20-23H2,2-3H3/t27-,28-,29+,30-,32-/m1/s1
• InChIKey: BGRWAXBOVYPOOW-LTGXLJKXSA-N
• XLogP: 5.81
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?

The IUPAC name of (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 11191557) is (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

What is the SMILES notation for (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?

The canonical SMILES for (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is C=C[C@@]1(OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)O[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?

The InChIKey is BGRWAXBOVYPOOW-LTGXLJKXSA-N. The full InChI is InChI=1S/C32H36O6/c1-4-32(35-22-26-18-12-7-13-19-26)28(36-30-29(32)37-31(2,3)38-30)27(34-21-25-16-10-6-11-17-25)23-33-20-24-14-8-5-9-15-24/h4-19,27-30H,1,20-23H2,2-3H3/t27-,28-,29+,30-,32-/m1/s1.

What are the key properties of (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole?

(3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 516.63 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6R,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-ethenyl-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 11191557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).