[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate

C18H28O13 — CID 70290152

About [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate

[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate (PubChem CID 70290152) has the molecular formula C18H28O13 and a molecular weight of 452.41 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate
• PubChem CID: 70290152
• Molecular Formula: C18H28O13
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.15
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C18H28O13/c1-7(2)16(26)29-14-13(25)11(23)9(4-19)28-17(14)31-18(6-21)15(27-8(3)22)12(24)10(5-20)30-18/h9-15,17,19-21,23-25H,1,4-6H2,2-3H3/t9-,10-,11-,12-,13+,14-,15+,17-,18+/m1/s1
• InChIKey: MCEWAFWYCUTAGN-BUDFFRDRSA-N
• XLogP: -3.70
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate (CID 70290152) is [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate?

The InChIKey is MCEWAFWYCUTAGN-BUDFFRDRSA-N. The full InChI is InChI=1S/C18H28O13/c1-7(2)16(26)29-14-13(25)11(23)9(4-19)28-17(14)31-18(6-21)15(27-8(3)22)12(24)10(5-20)30-18/h9-15,17,19-21,23-25H,1,4-6H2,2-3H3/t9-,10-,11-,12-,13+,14-,15+,17-,18+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate?

[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate has a molecular weight of 452.41 g/mol, XLogP of -3.70, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 70290152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).