[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C28H40O18 — CID 11262372

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 11262372) has the molecular formula C28H40O18 and a molecular weight of 664.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 11262372
• Molecular Formula: C28H40O18
• Molecular Weight: 664.61 g/mol
• Exact Mass: 664.22
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CO[C@H]1O[C@H](CO[C@@]2(C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C28H40O18/c1-12(29)37-10-20-22(40-14(3)31)24(42-16(5)33)26(44-18(7)35)28(8,46-20)38-11-19-21(39-13(2)30)23(41-15(4)32)25(43-17(6)34)27(36-9)45-19/h19-27H,10-11H2,1-9H3/t19-,20-,21-,22+,23+,24+,25-,26-,27+,28+/m1/s1
• InChIKey: ORQWYRRXLWTXJU-VCXZOCJJSA-N
• XLogP: -0.36
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 11262372) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](CO[C@@]2(C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is ORQWYRRXLWTXJU-VCXZOCJJSA-N. The full InChI is InChI=1S/C28H40O18/c1-12(29)37-10-20-22(40-14(3)31)24(42-16(5)33)26(44-18(7)35)28(8,46-20)38-11-19-21(39-13(2)30)23(41-15(4)32)25(43-17(6)34)27(36-9)45-19/h19-27H,10-11H2,1-9H3/t19-,20-,21-,22+,23+,24+,25-,26-,27+,28+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 664.61 g/mol, XLogP of -0.36, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11262372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).