(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

C40H49F3O3 — CID 101034730

IUPAC(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(F)(F)F)C(C)(C)CCC1=O
InChIInChI=1S/C40H49F3O3/c1-27(15-12-16-28(2)20-22-33-30(4)35(44)24-25-38(33,6)7)14-10-11-18-32(40(41,42)43)19-13-17-29(3)21-23-34-31(5)37(46)36(45)26-39(34,8)9/h10-23,36,45H,24-26H2,1-9H3/b11-10+,15-12+,19-13+,22-20+,23-21+,27-14+,28-16+,29-17+,32-18-/t36-/m0/s1
InChIKeyMVLQSSJSZJPDCN-QRVUNYGNSA-N
MW634.82 g/mol
LogP10.48
Rot. Bonds10

About (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 101034730) has the molecular formula C40H49F3O3 and a molecular weight of 634.82 g/mol. Its IUPAC name is (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
PubChem CID101034730
Molecular FormulaC40H49F3O3
Molecular Weight634.82 g/mol
Exact Mass634.36
IUPAC Name(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(F)(F)F)C(C)(C)CCC1=O
InChIInChI=1S/C40H49F3O3/c1-27(15-12-16-28(2)20-22-33-30(4)35(44)24-25-38(33,6)7)14-10-11-18-32(40(41,42)43)19-13-17-29(3)21-23-34-31(5)37(46)36(45)26-39(34,8)9/h10-23,36,45H,24-26H2,1-9H3/b11-10+,15-12+,19-13+,22-20+,23-21+,27-14+,28-16+,29-17+,32-18-/t36-/m0/s1
InChIKeyMVLQSSJSZJPDCN-QRVUNYGNSA-N
XLogP10.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The IUPAC name of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 101034730) is (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(F)(F)F)C(C)(C)CCC1=O.
What is the InChIKey of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The InChIKey is MVLQSSJSZJPDCN-QRVUNYGNSA-N. The full InChI is InChI=1S/C40H49F3O3/c1-27(15-12-16-28(2)20-22-33-30(4)35(44)24-25-38(33,6)7)14-10-11-18-32(40(41,42)43)19-13-17-29(3)21-23-34-31(5)37(46)36(45)26-39(34,8)9/h10-23,36,45H,24-26H2,1-9H3/b11-10+,15-12+,19-13+,22-20+,23-21+,27-14+,28-16+,29-17+,32-18-/t36-/m0/s1.
What are the key properties of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 634.82 g/mol, XLogP of 10.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,12,16-trimethyl-7-(trifluoromethyl)-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 101034730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).