(3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran

C40H56O — CID 163067578

IUPAC(3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2=C[C@@H]3C(C)(C)CCC[C@]3(C)O2)C(C)(C)CCC1
InChIInChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,37H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+/t37-,40+/m1/s1
InChIKeyFSLLIPKSVXRYJI-VNVZEURYSA-N
MW552.89 g/mol
LogP12.02
Rot. Bonds9

About (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran

(3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran (PubChem CID 163067578) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name(3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran
PubChem CID163067578
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name(3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2=C[C@@H]3C(C)(C)CCC[C@]3(C)O2)C(C)(C)CCC1
InChIInChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,37H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+/t37-,40+/m1/s1
InChIKeyFSLLIPKSVXRYJI-VNVZEURYSA-N
XLogP12.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran?
The IUPAC name of (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran (CID 163067578) is (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran.
What is the SMILES notation for (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran?
The canonical SMILES for (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2=C[C@@H]3C(C)(C)CCC[C@]3(C)O2)C(C)(C)CCC1.
What is the InChIKey of (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran?
The InChIKey is FSLLIPKSVXRYJI-VNVZEURYSA-N. The full InChI is InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,37H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+/t37-,40+/m1/s1.
What are the key properties of (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran?
(3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran has a molecular weight of 552.89 g/mol, XLogP of 12.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-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]-3a,5,6,7-tetrahydro-1-benzofuran is sourced from PubChem (CID 163067578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).