[4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate

C42H58O6 — CID 15559915

IUPAC[4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
SMILESCC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)/C=C2\C(C)(C)CC(O)CC2(C)O)C(C)(O)C1
InChIInChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(48-33(5)43)28-42(37,11)47)16-12-13-17-30(2)20-15-21-32(4)36(45)24-38-39(6,7)25-34(44)26-41(38,10)46/h12-22,24,34-35,44,46-47H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+,38-24+
InChIKeyIKLYRWVZKLKGBM-KWDDSEIYSA-N
MW658.92 g/mol
LogP8.45
Rot. Bonds10

About [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate

[4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 15559915) has the molecular formula C42H58O6 and a molecular weight of 658.92 g/mol. Its IUPAC name is [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate.

Molecular Properties

Compound Name[4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
PubChem CID15559915
Molecular FormulaC42H58O6
Molecular Weight658.92 g/mol
Exact Mass658.42
IUPAC Name[4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
SMILESCC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)/C=C2\C(C)(C)CC(O)CC2(C)O)C(C)(O)C1
InChIInChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(48-33(5)43)28-42(37,11)47)16-12-13-17-30(2)20-15-21-32(4)36(45)24-38-39(6,7)25-34(44)26-41(38,10)46/h12-22,24,34-35,44,46-47H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+,38-24+
InChIKeyIKLYRWVZKLKGBM-KWDDSEIYSA-N
XLogP8.45
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate?
The IUPAC name of [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate (CID 15559915) is [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate.
What is the SMILES notation for [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate?
The canonical SMILES for [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate is CC(=O)OC1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)/C=C2\C(C)(C)CC(O)CC2(C)O)C(C)(O)C1.
What is the InChIKey of [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate?
The InChIKey is IKLYRWVZKLKGBM-KWDDSEIYSA-N. The full InChI is InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(48-33(5)43)28-42(37,11)47)16-12-13-17-30(2)20-15-21-32(4)36(45)24-38-39(6,7)25-34(44)26-41(38,10)46/h12-22,24,34-35,44,46-47H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+,38-24+.
What are the key properties of [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate?
[4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate has a molecular weight of 658.92 g/mol, XLogP of 8.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E,5E,7E,9E,11E,13E,15E,18E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 15559915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).