(5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

C23H27IO5 — CID 91248340

About (5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole

(5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (PubChem CID 91248340) has the molecular formula C23H27IO5 and a molecular weight of 510.37 g/mol. Its IUPAC name is (5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

Molecular Properties

• Compound Name: (5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
• PubChem CID: 91248340
• Molecular Formula: C23H27IO5
• Molecular Weight: 510.37 g/mol
• Exact Mass: 510.09
• IUPAC Name: (5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
• SMILES: CC1(C)OC2O[C@](CI)(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1
• InChI: InChI=1S/C23H27IO5/c1-22(2)27-19-20(26-14-18-11-7-4-8-12-18)23(15-24,29-21(19)28-22)16-25-13-17-9-5-3-6-10-17/h3-12,19-21H,13-16H2,1-2H3/t19-,20+,21?,23-/m1/s1
• InChIKey: RUCYPTFJXHMTMY-MXHMCPQYSA-N
• XLogP: 4.47
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.37
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole (CID 91248340) is (5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole.

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

The canonical SMILES for (5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is CC1(C)OC2O[C@](CI)(COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1.

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

The InChIKey is RUCYPTFJXHMTMY-MXHMCPQYSA-N. The full InChI is InChI=1S/C23H27IO5/c1-22(2)27-19-20(26-14-18-11-7-4-8-12-18)23(15-24,29-21(19)28-22)16-25-13-17-9-5-3-6-10-17/h3-12,19-21H,13-16H2,1-2H3/t19-,20+,21?,23-/m1/s1.

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

(5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole has a molecular weight of 510.37 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole is sourced from PubChem (CID 91248340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).