[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate

C20H32O9 — CID 14807525

IUPAC[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate
SMILESC=C(CC/C=C(\C)CO)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C20H32O9/c1-12(6-5-7-13(2)10-21)8-9-26-20-19(28-15(4)23)18(25)17(24)16(29-20)11-27-14(3)22/h7,16-21,24-25H,1,5-6,8-11H2,2-4H3/b13-7+/t16-,17-,18+,19-,20-/m1/s1
InChIKeyYICCDWNSZGHVRH-BULRUFHISA-N
MW416.47 g/mol
LogP0.61
Rot. Bonds11

About [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate (PubChem CID 14807525) has the molecular formula C20H32O9 and a molecular weight of 416.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate
PubChem CID14807525
Molecular FormulaC20H32O9
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate
SMILESC=C(CC/C=C(\C)CO)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C20H32O9/c1-12(6-5-7-13(2)10-21)8-9-26-20-19(28-15(4)23)18(25)17(24)16(29-20)11-27-14(3)22/h7,16-21,24-25H,1,5-6,8-11H2,2-4H3/b13-7+/t16-,17-,18+,19-,20-/m1/s1
InChIKeyYICCDWNSZGHVRH-BULRUFHISA-N
XLogP0.61
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate (CID 14807525) is [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate is C=C(CC/C=C(\C)CO)CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is YICCDWNSZGHVRH-BULRUFHISA-N. The full InChI is InChI=1S/C20H32O9/c1-12(6-5-7-13(2)10-21)8-9-26-20-19(28-15(4)23)18(25)17(24)16(29-20)11-27-14(3)22/h7,16-21,24-25H,1,5-6,8-11H2,2-4H3/b13-7+/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 416.47 g/mol, XLogP of 0.61, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 14807525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).