[(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

C22H32O16 — CID 118855935

About [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

[(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 118855935) has the molecular formula C22H32O16 and a molecular weight of 552.48 g/mol. Its IUPAC name is [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 118855935
• Molecular Formula: C22H32O16
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.17
• IUPAC Name: [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C22H32O16/c1-9(26)31-16-14(6-23)36-21(19(34-12(4)29)18(16)33-11(3)28)38-22(8-25)20(35-13(5)30)17(32-10(2)27)15(7-24)37-22/h14-21,23-25H,6-8H2,1-5H3/t14?,15-,16-,17?,18?,19?,20?,21-,22+/m1/s1
• InChIKey: UMOFHQSJMUINFR-AJBRQDRTSA-N
• XLogP: -2.54
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate (CID 118855935) is [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is UMOFHQSJMUINFR-AJBRQDRTSA-N. The full InChI is InChI=1S/C22H32O16/c1-9(26)31-16-14(6-23)36-21(19(34-12(4)29)18(16)33-11(3)28)38-22(8-25)20(35-13(5)30)17(32-10(2)27)15(7-24)37-22/h14-21,23-25H,6-8H2,1-5H3/t14?,15-,16-,17?,18?,19?,20?,21-,22+/m1/s1.

What are the key properties of [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate?

[(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 552.48 g/mol, XLogP of -2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 118855935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).