5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one

C21H36O8 — CID 154812495

IUPAC5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one
SMILESC/C(=C\CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCC1CC(=O)OC1(C)C
InChIInChI=1S/C21H36O8/c1-12(8-9-14-10-16(23)29-21(14,3)4)6-5-7-13(2)27-20-19(26)18(25)17(24)15(11-22)28-20/h6,13-15,17-20,22,24-26H,5,7-11H2,1-4H3/b12-6+/t13?,14?,15-,17-,18+,19-,20-/m1/s1
InChIKeyZADCROHMCBYQOL-OVVWQPKZSA-N
MW416.51 g/mol
LogP1.04
Rot. Bonds9

About 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one

5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one (PubChem CID 154812495) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one
PubChem CID154812495
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Name5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one
SMILESC/C(=C\CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCC1CC(=O)OC1(C)C
InChIInChI=1S/C21H36O8/c1-12(8-9-14-10-16(23)29-21(14,3)4)6-5-7-13(2)27-20-19(26)18(25)17(24)15(11-22)28-20/h6,13-15,17-20,22,24-26H,5,7-11H2,1-4H3/b12-6+/t13?,14?,15-,17-,18+,19-,20-/m1/s1
InChIKeyZADCROHMCBYQOL-OVVWQPKZSA-N
XLogP1.04
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one?
The IUPAC name of 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one (CID 154812495) is 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one.
What is the SMILES notation for 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one?
The canonical SMILES for 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one is C/C(=C\CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCC1CC(=O)OC1(C)C.
What is the InChIKey of 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one?
The InChIKey is ZADCROHMCBYQOL-OVVWQPKZSA-N. The full InChI is InChI=1S/C21H36O8/c1-12(8-9-14-10-16(23)29-21(14,3)4)6-5-7-13(2)27-20-19(26)18(25)17(24)15(11-22)28-20/h6,13-15,17-20,22,24-26H,5,7-11H2,1-4H3/b12-6+/t13?,14?,15-,17-,18+,19-,20-/m1/s1.
What are the key properties of 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one?
5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one has a molecular weight of 416.51 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one is sourced from PubChem (CID 154812495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).