[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate

C25H38O13 — CID 70905933

About [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate

[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate (PubChem CID 70905933) has the molecular formula C25H38O13 and a molecular weight of 546.57 g/mol. Its IUPAC name is [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
• PubChem CID: 70905933
• Molecular Formula: C25H38O13
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.23
• IUPAC Name: [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
• SMILES: CCC1O[C@H](O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C25H38O13/c1-9-18-11(2)20(32-14(5)27)23(35-17(8)30)25(36-18)38-24-12(3)21(33-15(6)28)22(34-16(7)29)19(37-24)10-31-13(4)26/h11-12,18-25H,9-10H2,1-8H3/t11-,12?,18?,19?,20+,21?,22-,23?,24-,25-/m1/s1
• InChIKey: XAYBMZQXKHBTJS-DGMFSUGYSA-N
• XLogP: 1.42
• TPSA: 159.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	1.42
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 [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate (CID 70905933) is [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate is CCC1O[C@H](O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?

The InChIKey is XAYBMZQXKHBTJS-DGMFSUGYSA-N. The full InChI is InChI=1S/C25H38O13/c1-9-18-11(2)20(32-14(5)27)23(35-17(8)30)25(36-18)38-24-12(3)21(33-15(6)28)22(34-16(7)29)19(37-24)10-31-13(4)26/h11-12,18-25H,9-10H2,1-8H3/t11-,12?,18?,19?,20+,21?,22-,23?,24-,25-/m1/s1.

What are the key properties of [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate?

[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate has a molecular weight of 546.57 g/mol, XLogP of 1.42, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 70905933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).