[(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate

C33H32O10 — CID 167099106

About [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate

[(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate (PubChem CID 167099106) has the molecular formula C33H32O10 and a molecular weight of 588.61 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate
• PubChem CID: 167099106
• Molecular Formula: C33H32O10
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.20
• IUPAC Name: [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate
• SMILES: COC(=O)/C=C/CC[C@@H]1O[C@@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C33H32O10/c1-39-27(35)20-12-11-19-25-28(41-31(36)22-13-5-2-6-14-22)30(43-33(38)24-17-9-4-10-18-24)29(26(21-34)40-25)42-32(37)23-15-7-3-8-16-23/h2-10,12-18,20,25-26,28-30,34H,11,19,21H2,1H3/b20-12+/t25-,26-,28-,29+,30-/m0/s1
• InChIKey: MAQOKNWIISDGOT-UIUFSTKMSA-N
• XLogP: 3.93
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate (CID 167099106) is [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate is COC(=O)/C=C/CC[C@@H]1O[C@@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate?

The InChIKey is MAQOKNWIISDGOT-UIUFSTKMSA-N. The full InChI is InChI=1S/C33H32O10/c1-39-27(35)20-12-11-19-25-28(41-31(36)22-13-5-2-6-14-22)30(43-33(38)24-17-9-4-10-18-24)29(26(21-34)40-25)42-32(37)23-15-7-3-8-16-23/h2-10,12-18,20,25-26,28-30,34H,11,19,21H2,1H3/b20-12+/t25-,26-,28-,29+,30-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate?

[(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate has a molecular weight of 588.61 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-[(E)-5-methoxy-5-oxopent-3-enyl]oxan-3-yl] benzoate is sourced from PubChem (CID 167099106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).