4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one

C40H52O4 — CID 132610070

IUPAC4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(=O)CC1=C(C)CC(=O)CC1(C)C
InChIInChI=1S/C40H52O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,36,41H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t36-/m0/s1
InChIKeyLRYSWFAMHMJXQA-FMXTVTIHSA-N
MW596.85 g/mol
LogP9.20
Rot. Bonds12

About 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one

4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one (PubChem CID 132610070) has the molecular formula C40H52O4 and a molecular weight of 596.85 g/mol. Its IUPAC name is 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one
PubChem CID132610070
Molecular FormulaC40H52O4
Molecular Weight596.85 g/mol
Exact Mass596.39
IUPAC Name4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one
SMILESCC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(=O)CC1=C(C)CC(=O)CC1(C)C
InChIInChI=1S/C40H52O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,36,41H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t36-/m0/s1
InChIKeyLRYSWFAMHMJXQA-FMXTVTIHSA-N
XLogP9.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one?
The IUPAC name of 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one (CID 132610070) is 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one.
What is the SMILES notation for 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one?
The canonical SMILES for 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one is CC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\CO)C(=O)CC1=C(C)CC(=O)CC1(C)C.
What is the InChIKey of 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one?
The InChIKey is LRYSWFAMHMJXQA-FMXTVTIHSA-N. The full InChI is InChI=1S/C40H52O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,36,41H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t36-/m0/s1.
What are the key properties of 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one?
4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one has a molecular weight of 596.85 g/mol, XLogP of 9.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-2-oxo-18-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-one is sourced from PubChem (CID 132610070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).