[(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate

C27H36O17 — CID 134931396

About [(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate

[(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate (PubChem CID 134931396) has the molecular formula C27H36O17 and a molecular weight of 632.57 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
• PubChem CID: 134931396
• Molecular Formula: C27H36O17
• Molecular Weight: 632.57 g/mol
• Exact Mass: 632.20
• IUPAC Name: [(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H36O17/c1-11(28)36-9-20-18(22(38-13(3)30)26(27(35)44-20)42-17(7)34)8-19-23(39-14(4)31)25(41-16(6)33)24(40-15(5)32)21(43-19)10-37-12(2)29/h18-26H,8-10H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25-,26+/m1/s1
• InChIKey: WFCMOJZBZYLELU-SCPIRTIESA-N
• XLogP: -0.53
• TPSA: 219.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate (CID 134931396) is [(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is WFCMOJZBZYLELU-SCPIRTIESA-N. The full InChI is InChI=1S/C27H36O17/c1-11(28)36-9-20-18(22(38-13(3)30)26(27(35)44-20)42-17(7)34)8-19-23(39-14(4)31)25(41-16(6)33)24(40-15(5)32)21(43-19)10-37-12(2)29/h18-26H,8-10H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25-,26+/m1/s1.

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

[(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 632.57 g/mol, XLogP of -0.53, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134931396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).