[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate

C33H30N2O8 — CID 124869792

About [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate

[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 124869792) has the molecular formula C33H30N2O8 and a molecular weight of 582.61 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 124869792
• Molecular Formula: C33H30N2O8
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.20
• IUPAC Name: [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1
• InChI: InChI=1S/C33H30N2O8/c1-33(43-31(39)24-16-9-4-10-17-24)27(42-30(38)23-14-7-3-8-15-23)26(21-40-29(37)22-12-5-2-6-13-22)41-32(33)35-19-11-18-25(20-35)28(34)36/h2-17,19-20,26-27,32H,18,21H2,1H3,(H2,34,36)/t26-,27+,32+,33-/m0/s1
• InChIKey: VUXPYRXHACFVRS-CSKDIPCXSA-N
• XLogP: 4.00
• TPSA: 134.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
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 [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate (CID 124869792) is [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate is C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@H]1N1C=CCC(C(N)=O)=C1.

What is the InChIKey of [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is VUXPYRXHACFVRS-CSKDIPCXSA-N. The full InChI is InChI=1S/C33H30N2O8/c1-33(43-31(39)24-16-9-4-10-17-24)27(42-30(38)23-14-7-3-8-15-23)26(21-40-29(37)22-12-5-2-6-13-22)41-32(33)35-19-11-18-25(20-35)28(34)36/h2-17,19-20,26-27,32H,18,21H2,1H3,(H2,34,36)/t26-,27+,32+,33-/m0/s1.

What are the key properties of [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate?

[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 582.61 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 124869792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).