[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate

C19H30O17P2 — CID 56949696

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate (PubChem CID 56949696) has the molecular formula C19H30O17P2 and a molecular weight of 592.38 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate
• PubChem CID: 56949696
• Molecular Formula: C19H30O17P2
• Molecular Weight: 592.38 g/mol
• Exact Mass: 592.10
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC/C(C)=C/COP(=O)(O)OP(=O)(O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H30O17P2/c1-10(6-7-31-38(27,28)36-37(24,25)26)8-30-19-18(34-14(5)23)17(33-13(4)22)16(32-12(3)21)15(35-19)9-29-11(2)20/h6,15-19H,7-9H2,1-5H3,(H,27,28)(H2,24,25,26)/b10-6+/t15-,16-,17+,18-,19-/m1/s1
• InChIKey: KBKMLLURPXFCLB-QAAFWDSISA-N
• XLogP: 0.26
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.38
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate (CID 56949696) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC/C(C)=C/COP(=O)(O)OP(=O)(O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate?

The InChIKey is KBKMLLURPXFCLB-QAAFWDSISA-N. The full InChI is InChI=1S/C19H30O17P2/c1-10(6-7-31-38(27,28)36-37(24,25)26)8-30-19-18(34-14(5)23)17(33-13(4)22)16(32-12(3)21)15(35-19)9-29-11(2)20/h6,15-19H,7-9H2,1-5H3,(H,27,28)(H2,24,25,26)/b10-6+/t15-,16-,17+,18-,19-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 592.38 g/mol, XLogP of 0.26, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-4-[hydroxy(phosphonooxy)phosphoryl]oxy-2-methylbut-2-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 56949696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).