[(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate

C22H36O6 — CID 163008225

IUPAC[(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate
SMILESC=C[C@@](C)(O)CC/C=C(/CC/C=C(\C)COC(C)=O)COC(=O)CC(C)(C)O
InChIInChI=1S/C22H36O6/c1-7-22(6,26)13-9-12-19(16-28-20(24)14-21(4,5)25)11-8-10-17(2)15-27-18(3)23/h7,10,12,25-26H,1,8-9,11,13-16H2,2-6H3/b17-10+,19-12-/t22-/m1/s1
InChIKeyWPUYPHIJRRIFSP-GKGAMBIFSA-N
MW396.52 g/mol
LogP3.62
Rot. Bonds13

About [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate

[(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate (PubChem CID 163008225) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate
PubChem CID163008225
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name[(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate
SMILESC=C[C@@](C)(O)CC/C=C(/CC/C=C(\C)COC(C)=O)COC(=O)CC(C)(C)O
InChIInChI=1S/C22H36O6/c1-7-22(6,26)13-9-12-19(16-28-20(24)14-21(4,5)25)11-8-10-17(2)15-27-18(3)23/h7,10,12,25-26H,1,8-9,11,13-16H2,2-6H3/b17-10+,19-12-/t22-/m1/s1
InChIKeyWPUYPHIJRRIFSP-GKGAMBIFSA-N
XLogP3.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate?
The IUPAC name of [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate (CID 163008225) is [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate?
The canonical SMILES for [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate is C=C[C@@](C)(O)CC/C=C(/CC/C=C(\C)COC(C)=O)COC(=O)CC(C)(C)O.
What is the InChIKey of [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate?
The InChIKey is WPUYPHIJRRIFSP-GKGAMBIFSA-N. The full InChI is InChI=1S/C22H36O6/c1-7-22(6,26)13-9-12-19(16-28-20(24)14-21(4,5)25)11-8-10-17(2)15-27-18(3)23/h7,10,12,25-26H,1,8-9,11,13-16H2,2-6H3/b17-10+,19-12-/t22-/m1/s1.
What are the key properties of [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate?
[(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate has a molecular weight of 396.52 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6S)-2-[(E)-5-acetyloxy-4-methylpent-3-enyl]-6-hydroxy-6-methylocta-2,7-dienyl] 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 163008225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).