[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate

C22H28O9 — CID 156757406

About [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate

[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate (PubChem CID 156757406) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate
• PubChem CID: 156757406
• Molecular Formula: C22H28O9
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.17
• IUPAC Name: [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate
• SMILES: C[C@H](C(=O)O[C@@H](C)C(=O)OCc1ccccc1)C(=O)[C@H](C)C(=O)[C@H](C)OC(=O)[C@H](C)O
• InChI: InChI=1S/C22H28O9/c1-12(19(25)15(4)30-21(27)14(3)23)18(24)13(2)20(26)31-16(5)22(28)29-11-17-9-7-6-8-10-17/h6-10,12-16,23H,11H2,1-5H3/t12-,13-,14-,15-,16-/m0/s1
• InChIKey: ZLJGUFRASPZTKE-QXKUPLGCSA-N
• XLogP: 1.38
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate?

The IUPAC name of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate (CID 156757406) is [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate.

What is the SMILES notation for [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate?

The canonical SMILES for [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate is C[C@H](C(=O)O[C@@H](C)C(=O)OCc1ccccc1)C(=O)[C@H](C)C(=O)[C@H](C)OC(=O)[C@H](C)O.

What is the InChIKey of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate?

The InChIKey is ZLJGUFRASPZTKE-QXKUPLGCSA-N. The full InChI is InChI=1S/C22H28O9/c1-12(19(25)15(4)30-21(27)14(3)23)18(24)13(2)20(26)31-16(5)22(28)29-11-17-9-7-6-8-10-17/h6-10,12-16,23H,11H2,1-5H3/t12-,13-,14-,15-,16-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate?

[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate has a molecular weight of 436.46 g/mol, XLogP of 1.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate is sourced from PubChem (CID 156757406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).