4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol

C40H56O2 — CID 101419696

IUPAC4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2C=C3C(C)(C)CC(O)CC3(C)O2)C(C)(C)CCC1
InChIInChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+
InChIKeyDCWLOCNJVDYFMA-FGADHRRLSA-N
MW568.89 g/mol
LogP10.79
Rot. Bonds9

About 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol

4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol (PubChem CID 101419696) has the molecular formula C40H56O2 and a molecular weight of 568.89 g/mol. Its IUPAC name is 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol
PubChem CID101419696
Molecular FormulaC40H56O2
Molecular Weight568.89 g/mol
Exact Mass568.43
IUPAC Name4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2C=C3C(C)(C)CC(O)CC3(C)O2)C(C)(C)CCC1
InChIInChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+
InChIKeyDCWLOCNJVDYFMA-FGADHRRLSA-N
XLogP10.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol with MolForge

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Related Compounds

2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 5376325
(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 163007069
(2R,6R,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2R,6R,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 163007071
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 163007083
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14-heptaen-16-yn-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 101206558
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,2R,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 162908624
(2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal
CID 101001293
2-[(1E,3Z,5E,7E)-8-chloro-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 134395769

Frequently Asked Questions

What is the IUPAC name of 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
The IUPAC name of 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol (CID 101419696) is 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol.
What is the SMILES notation for 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
The canonical SMILES for 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2C=C3C(C)(C)CC(O)CC3(C)O2)C(C)(C)CCC1.
What is the InChIKey of 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
The InChIKey is DCWLOCNJVDYFMA-FGADHRRLSA-N. The full InChI is InChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+.
What are the key properties of 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol?
4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol has a molecular weight of 568.89 g/mol, XLogP of 10.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol is sourced from PubChem (CID 101419696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).