[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate

C28H40O18 — CID 10652004

About [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate (PubChem CID 10652004) has the molecular formula C28H40O18 and a molecular weight of 664.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate
• PubChem CID: 10652004
• Molecular Formula: C28H40O18
• Molecular Weight: 664.61 g/mol
• Exact Mass: 664.22
• IUPAC Name: [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate
• SMILES: CO[C@H]1O[C@H](CO[C@@H]2O[C@H]([C@@H](C)OC(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/c1-11(38-12(2)29)20-22(40-14(4)31)24(42-16(6)33)26(44-18(8)35)28(46-20)37-10-19-21(39-13(3)30)23(41-15(5)32)25(43-17(7)34)27(36-9)45-19/h11,19-28H,10H2,1-9H3/t11-,19-,20-,21+,22+,23+,24+,25-,26-,27+,28-/m1/s1
• InChIKey: ZYTCKXAUNCDPCE-NSGRTIDLSA-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)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate (CID 10652004) is [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate is CO[C@H]1O[C@H](CO[C@@H]2O[C@H]([C@@H](C)OC(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)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate?

The InChIKey is ZYTCKXAUNCDPCE-NSGRTIDLSA-N. The full InChI is InChI=1S/C28H40O18/c1-11(38-12(2)29)20-22(40-14(4)31)24(42-16(6)33)26(44-18(8)35)28(46-20)37-10-19-21(39-13(3)30)23(41-15(5)32)25(43-17(7)34)27(36-9)45-19/h11,19-28H,10H2,1-9H3/t11-,19-,20-,21+,22+,23+,24+,25-,26-,27+,28-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate?

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] 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)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 10652004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).