[(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate

C22H31NO13 — CID 10792005

About [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate

[(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate (PubChem CID 10792005) has the molecular formula C22H31NO13 and a molecular weight of 517.48 g/mol. Its IUPAC name is [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate
• PubChem CID: 10792005
• Molecular Formula: C22H31NO13
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.18
• IUPAC Name: [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate
• SMILES: CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CN1C(C)=O
• InChI: InChI=1S/C22H31NO13/c1-10(24)23-8-17(32-12(3)26)20(34-14(5)28)19(23)22(36-16(7)30)21(35-15(6)29)18(33-13(4)27)9-31-11(2)25/h17-22H,8-9H2,1-7H3/t17-,18-,19+,20+,21+,22+/m0/s1
• InChIKey: QOVDOAFYINGEON-IUVRRTPNSA-N
• XLogP: -0.56
• TPSA: 178.11 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate?

The IUPAC name of [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate (CID 10792005) is [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate.

What is the SMILES notation for [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate?

The canonical SMILES for [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CN1C(C)=O.

What is the InChIKey of [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate?

The InChIKey is QOVDOAFYINGEON-IUVRRTPNSA-N. The full InChI is InChI=1S/C22H31NO13/c1-10(24)23-8-17(32-12(3)26)20(34-14(5)28)19(23)22(36-16(7)30)21(35-15(6)29)18(33-13(4)27)9-31-11(2)25/h17-22H,8-9H2,1-7H3/t17-,18-,19+,20+,21+,22+/m0/s1.

What are the key properties of [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate?

[(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate has a molecular weight of 517.48 g/mol, XLogP of -0.56, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-4-[(2R,3S,4S)-1-acetyl-3,4-diacetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate is sourced from PubChem (CID 10792005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).