(2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid

C29H23NO10 — CID 122173479

About (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid (PubChem CID 122173479) has the molecular formula C29H23NO10 and a molecular weight of 545.50 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid
• PubChem CID: 122173479
• Molecular Formula: C29H23NO10
• Molecular Weight: 545.50 g/mol
• Exact Mass: 545.13
• IUPAC Name: (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid
• SMILES: CO[C@@H]1O[C@H](C(=O)O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C29H23NO10/c1-37-29-23(39-28(36)17-12-6-3-7-13-17)21(38-27(35)16-10-4-2-5-11-16)20(22(40-29)26(33)34)30-24(31)18-14-8-9-15-19(18)25(30)32/h2-15,20-23,29H,1H3,(H,33,34)/t20-,21-,22-,23+,29+/m0/s1
• InChIKey: QVPGGVLZDOJHJG-MSOMIEFPSA-N
• XLogP: 2.56
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid (CID 122173479) is (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid is CO[C@@H]1O[C@H](C(=O)O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid?

The InChIKey is QVPGGVLZDOJHJG-MSOMIEFPSA-N. The full InChI is InChI=1S/C29H23NO10/c1-37-29-23(39-28(36)17-12-6-3-7-13-17)21(38-27(35)16-10-4-2-5-11-16)20(22(40-29)26(33)34)30-24(31)18-14-8-9-15-19(18)25(30)32/h2-15,20-23,29H,1H3,(H,33,34)/t20-,21-,22-,23+,29+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid has a molecular weight of 545.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 122173479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).