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

C18H30O8 — CID 14807523

IUPAC[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate
SMILESC=C(CC/C=C(\C)CO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C18H30O8/c1-11(5-4-6-12(2)9-19)7-8-24-18-17(25-13(3)21)16(23)15(22)14(10-20)26-18/h6,14-20,22-23H,1,4-5,7-10H2,2-3H3/b12-6+/t14-,15-,16+,17-,18-/m1/s1
InChIKeyVQHOSDHGUCVYFU-GGVCVCSLSA-N
MW374.43 g/mol
LogP0.04
Rot. Bonds10

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

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate (PubChem CID 14807523) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate
PubChem CID14807523
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate
SMILESC=C(CC/C=C(\C)CO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C18H30O8/c1-11(5-4-6-12(2)9-19)7-8-24-18-17(25-13(3)21)16(23)15(22)14(10-20)26-18/h6,14-20,22-23H,1,4-5,7-10H2,2-3H3/b12-6+/t14-,15-,16+,17-,18-/m1/s1
InChIKeyVQHOSDHGUCVYFU-GGVCVCSLSA-N
XLogP0.04
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate (CID 14807523) is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate is C=C(CC/C=C(\C)CO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate?
The InChIKey is VQHOSDHGUCVYFU-GGVCVCSLSA-N. The full InChI is InChI=1S/C18H30O8/c1-11(5-4-6-12(2)9-19)7-8-24-18-17(25-13(3)21)16(23)15(22)14(10-20)26-18/h6,14-20,22-23H,1,4-5,7-10H2,2-3H3/b12-6+/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate?
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate has a molecular weight of 374.43 g/mol, XLogP of 0.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate is sourced from PubChem (CID 14807523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).