[2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate

C30H40O11 — CID 154994060

About [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate

[2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate (PubChem CID 154994060) has the molecular formula C30H40O11 and a molecular weight of 576.64 g/mol. Its IUPAC name is [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate
• PubChem CID: 154994060
• Molecular Formula: C30H40O11
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.26
• IUPAC Name: [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate
• SMILES: C=CCC1CCC(=O)[C@@H]([C@@H](OC(C)=O)C2OC(CC(C)(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C2O)O1
• InChI: InChI=1S/C30H40O11/c1-6-10-22-13-14-23(34)26(39-22)29(38-19(3)32)28-25(35)27(36-16-21-11-8-7-9-12-21)24(40-28)15-30(5,41-20(4)33)17-37-18(2)31/h6-9,11-12,22,24-29,35H,1,10,13-17H2,2-5H3/t22?,24?,25?,26-,27?,28?,29+,30?/m0/s1
• InChIKey: WAXXTJQWMJFBCV-YNUIIBQHSA-N
• XLogP: 2.60
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate?

The IUPAC name of [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate (CID 154994060) is [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate.

What is the SMILES notation for [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate?

The canonical SMILES for [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate is C=CCC1CCC(=O)[C@@H]([C@@H](OC(C)=O)C2OC(CC(C)(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C2O)O1.

What is the InChIKey of [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate?

The InChIKey is WAXXTJQWMJFBCV-YNUIIBQHSA-N. The full InChI is InChI=1S/C30H40O11/c1-6-10-22-13-14-23(34)26(39-22)29(38-19(3)32)28-25(35)27(36-16-21-11-8-7-9-12-21)24(40-28)15-30(5,41-20(4)33)17-37-18(2)31/h6-9,11-12,22,24-29,35H,1,10,13-17H2,2-5H3/t22?,24?,25?,26-,27?,28?,29+,30?/m0/s1.

What are the key properties of [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate?

[2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate has a molecular weight of 576.64 g/mol, XLogP of 2.60, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-4-hydroxy-3-phenylmethoxyoxolan-2-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 154994060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).