methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

C22H32O6 — CID 118646186

IUPACmethyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(CCCCOC(C)=O)C(=O)CC1(C)C
InChIInChI=1S/C22H32O6/c1-15(13-20(25)27-6)10-11-22(26)16(2)18(19(24)14-21(22,4)5)9-7-8-12-28-17(3)23/h10-11,13,26H,7-9,12,14H2,1-6H3/b11-10+,15-13-/t22-/m1/s1
InChIKeyOFVALMFFQOXARX-YKGAWKANSA-N
MW392.49 g/mol
LogP3.44
Rot. Bonds8

About methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 118646186) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID118646186
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namemethyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(CCCCOC(C)=O)C(=O)CC1(C)C
InChIInChI=1S/C22H32O6/c1-15(13-20(25)27-6)10-11-22(26)16(2)18(19(24)14-21(22,4)5)9-7-8-12-28-17(3)23/h10-11,13,26H,7-9,12,14H2,1-6H3/b11-10+,15-13-/t22-/m1/s1
InChIKeyOFVALMFFQOXARX-YKGAWKANSA-N
XLogP3.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 118646186) is methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(CCCCOC(C)=O)C(=O)CC1(C)C.
What is the InChIKey of methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is OFVALMFFQOXARX-YKGAWKANSA-N. The full InChI is InChI=1S/C22H32O6/c1-15(13-20(25)27-6)10-11-22(26)16(2)18(19(24)14-21(22,4)5)9-7-8-12-28-17(3)23/h10-11,13,26H,7-9,12,14H2,1-6H3/b11-10+,15-13-/t22-/m1/s1.
What are the key properties of methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 392.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-[(1S)-3-(4-acetyloxybutyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 118646186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).