[3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate

C24H31BrF2O9 — CID 130438603

About [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate

[3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate (PubChem CID 130438603) has the molecular formula C24H31BrF2O9 and a molecular weight of 581.40 g/mol. Its IUPAC name is [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate.

Molecular Properties

• Compound Name: [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate
• PubChem CID: 130438603
• Molecular Formula: C24H31BrF2O9
• Molecular Weight: 581.40 g/mol
• Exact Mass: 580.11
• IUPAC Name: [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate
• SMILES: COC(=O)[C@](C)(COC(C)=O)COC(=O)OCC(F)(F)COC(=O)C(C)(C)C[C@H](Br)c1ccccc1
• InChI: InChI=1S/C24H31BrF2O9/c1-16(28)33-12-23(4,20(30)32-5)13-35-21(31)36-15-24(26,27)14-34-19(29)22(2,3)11-18(25)17-9-7-6-8-10-17/h6-10,18H,11-15H2,1-5H3/t18-,23+/m0/s1
• InChIKey: YDSRQTGIDFIAGP-FDDCHVKYSA-N
• XLogP: 4.61
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.40
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate?

The IUPAC name of [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate (CID 130438603) is [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate.

What is the SMILES notation for [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate?

The canonical SMILES for [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate is COC(=O)[C@](C)(COC(C)=O)COC(=O)OCC(F)(F)COC(=O)C(C)(C)C[C@H](Br)c1ccccc1.

What is the InChIKey of [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate?

The InChIKey is YDSRQTGIDFIAGP-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H31BrF2O9/c1-16(28)33-12-23(4,20(30)32-5)13-35-21(31)36-15-24(26,27)14-34-19(29)22(2,3)11-18(25)17-9-7-6-8-10-17/h6-10,18H,11-15H2,1-5H3/t18-,23+/m0/s1.

What are the key properties of [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate?

[3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate has a molecular weight of 581.40 g/mol, XLogP of 4.61, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R)-2-(acetyloxymethyl)-3-methoxy-2-methyl-3-oxopropoxy]carbonyloxy-2,2-difluoropropyl] (4S)-4-bromo-2,2-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 130438603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).