(2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one

C39H34O6 — CID 11006500

About (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one

(2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one (PubChem CID 11006500) has the molecular formula C39H34O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one.

Molecular Properties

• Compound Name: (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one
• PubChem CID: 11006500
• Molecular Formula: C39H34O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.24
• IUPAC Name: (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one
• SMILES: O=C1CO[C@@H](c2ccccc2)O[C@H]1[C@@H]1O[C@@H](c2ccccc2)O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H34O6/c40-33-26-41-37(28-16-6-1-7-17-28)44-35(33)36-34(43-38(45-36)29-18-8-2-9-19-29)27-42-39(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-25,34-38H,26-27H2/t34-,35+,36+,37+,38-/m0/s1
• InChIKey: MESSZRNJJVUFAQ-QZFGVDEJSA-N
• XLogP: 7.16
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one?

The IUPAC name of (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one (CID 11006500) is (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one.

What is the SMILES notation for (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one?

The canonical SMILES for (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one is O=C1CO[C@@H](c2ccccc2)O[C@H]1[C@@H]1O[C@@H](c2ccccc2)O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one?

The InChIKey is MESSZRNJJVUFAQ-QZFGVDEJSA-N. The full InChI is InChI=1S/C39H34O6/c40-33-26-41-37(28-16-6-1-7-17-28)44-35(33)36-34(43-38(45-36)29-18-8-2-9-19-29)27-42-39(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h1-25,34-38H,26-27H2/t34-,35+,36+,37+,38-/m0/s1.

What are the key properties of (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one?

(2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one has a molecular weight of 598.70 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-phenyl-4-[(2S,4R,5S)-2-phenyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-1,3-dioxan-5-one is sourced from PubChem (CID 11006500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).