[3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate

C30H38O9 — CID 15981544

About [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate

[3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate (PubChem CID 15981544) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate
• PubChem CID: 15981544
• Molecular Formula: C30H38O9
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.25
• IUPAC Name: [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate
• SMILES: COc1ccc(CC[C@H]2C[C@@H](OC(C)=O)[C@H](C(COC(C)=O)COC(C)=O)[C@@H](c3ccc(OC)cc3)O2)cc1
• InChI: InChI=1S/C30H38O9/c1-19(31)36-17-24(18-37-20(2)32)29-28(38-21(3)33)16-27(13-8-22-6-11-25(34-4)12-7-22)39-30(29)23-9-14-26(35-5)15-10-23/h6-7,9-12,14-15,24,27-30H,8,13,16-18H2,1-5H3/t27-,28+,29-,30+/m0/s1
• InChIKey: DUTRQEDTXSPUMG-RRGQHJHPSA-N
• XLogP: 4.46
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate?

The IUPAC name of [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate (CID 15981544) is [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate.

What is the SMILES notation for [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate?

The canonical SMILES for [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate is COc1ccc(CC[C@H]2C[C@@H](OC(C)=O)[C@H](C(COC(C)=O)COC(C)=O)[C@@H](c3ccc(OC)cc3)O2)cc1.

What is the InChIKey of [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate?

The InChIKey is DUTRQEDTXSPUMG-RRGQHJHPSA-N. The full InChI is InChI=1S/C30H38O9/c1-19(31)36-17-24(18-37-20(2)32)29-28(38-21(3)33)16-27(13-8-22-6-11-25(34-4)12-7-22)39-30(29)23-9-14-26(35-5)15-10-23/h6-7,9-12,14-15,24,27-30H,8,13,16-18H2,1-5H3/t27-,28+,29-,30+/m0/s1.

What are the key properties of [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate?

[3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate has a molecular weight of 542.63 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-[(2S,3S,4R,6S)-4-acetyloxy-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-3-yl]propyl] acetate is sourced from PubChem (CID 15981544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).