[(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate

C26H36O6 — CID 10456134

IUPAC[(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate
SMILESCCC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O
InChIInChI=1S/C26H36O6/c1-7-24(30)32-23(13-26(6)17(4)9-11-21(28)18(26)5)15(2)8-10-19-22(29)12-16(3)20(14-27)25(19)31/h8,12,14,17-18,23,29,31H,7,9-11,13H2,1-6H3/b15-8+/t17-,18+,23-,26+/m1/s1
InChIKeyVLFRJRBSRCFKPU-AXNCTASFSA-N
MW444.57 g/mol
LogP5.06
Rot. Bonds8

About [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate

[(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate (PubChem CID 10456134) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate.

Molecular Properties

Compound Name[(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate
PubChem CID10456134
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name[(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate
SMILESCCC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O
InChIInChI=1S/C26H36O6/c1-7-24(30)32-23(13-26(6)17(4)9-11-21(28)18(26)5)15(2)8-10-19-22(29)12-16(3)20(14-27)25(19)31/h8,12,14,17-18,23,29,31H,7,9-11,13H2,1-6H3/b15-8+/t17-,18+,23-,26+/m1/s1
InChIKeyVLFRJRBSRCFKPU-AXNCTASFSA-N
XLogP5.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate?
The IUPAC name of [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate (CID 10456134) is [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate.
What is the SMILES notation for [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate?
The canonical SMILES for [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate is CCC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O.
What is the InChIKey of [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate?
The InChIKey is VLFRJRBSRCFKPU-AXNCTASFSA-N. The full InChI is InChI=1S/C26H36O6/c1-7-24(30)32-23(13-26(6)17(4)9-11-21(28)18(26)5)15(2)8-10-19-22(29)12-16(3)20(14-27)25(19)31/h8,12,14,17-18,23,29,31H,7,9-11,13H2,1-6H3/b15-8+/t17-,18+,23-,26+/m1/s1.
What are the key properties of [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate?
[(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate has a molecular weight of 444.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] propanoate is sourced from PubChem (CID 10456134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).