[(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate

C35H26ClNO9 — CID 134937546

About [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate

[(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate (PubChem CID 134937546) has the molecular formula C35H26ClNO9 and a molecular weight of 640.04 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate
• PubChem CID: 134937546
• Molecular Formula: C35H26ClNO9
• Molecular Weight: 640.04 g/mol
• Exact Mass: 639.13
• IUPAC Name: [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@@H]1O[C@@H](Cl)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H26ClNO9/c36-30-27(37-31(38)24-18-10-11-19-25(24)32(37)39)29(46-35(42)23-16-8-3-9-17-23)28(45-34(41)22-14-6-2-7-15-22)26(44-30)20-43-33(40)21-12-4-1-5-13-21/h1-19,26-30H,20H2/t26-,27+,28+,29+,30+/m0/s1
• InChIKey: ATWIMWKDENKJCB-XOZXEBRTSA-N
• XLogP: 4.92
• TPSA: 125.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.04
LogP ≤ 5	4.92
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate (CID 134937546) is [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate is O=C(OC[C@@H]1O[C@@H](Cl)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate?

The InChIKey is ATWIMWKDENKJCB-XOZXEBRTSA-N. The full InChI is InChI=1S/C35H26ClNO9/c36-30-27(37-31(38)24-18-10-11-19-25(24)32(37)39)29(46-35(42)23-16-8-3-9-17-23)28(45-34(41)22-14-6-2-7-15-22)26(44-30)20-43-33(40)21-12-4-1-5-13-21/h1-19,26-30H,20H2/t26-,27+,28+,29+,30+/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate?

[(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate has a molecular weight of 640.04 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 134937546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).