[(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate

C48H68O8 — CID 6443044

IUPAC[(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate
SMILESCCCCCC(=O)OC/C(C=C=C1C(C)(C)C[C@H](OC(C)=O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
InChIInChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27?,39-,40-,46+,47+,48-/m0/s1
InChIKeyAJKIHQWOELANGE-QICHPRPMSA-N
MW773.06 g/mol
LogP9.80
Rot. Bonds17

About [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate

[(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate (PubChem CID 6443044) has the molecular formula C48H68O8 and a molecular weight of 773.06 g/mol. Its IUPAC name is [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate.

Molecular Properties

Compound Name[(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate
PubChem CID6443044
Molecular FormulaC48H68O8
Molecular Weight773.06 g/mol
Exact Mass772.49
IUPAC Name[(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate
SMILESCCCCCC(=O)OC/C(C=C=C1C(C)(C)C[C@H](OC(C)=O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
InChIInChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27?,39-,40-,46+,47+,48-/m0/s1
InChIKeyAJKIHQWOELANGE-QICHPRPMSA-N
XLogP9.80
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.06
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate?
The IUPAC name of [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate (CID 6443044) is [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate.
What is the SMILES notation for [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate?
The canonical SMILES for [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate is CCCCCC(=O)OC/C(C=C=C1C(C)(C)C[C@H](OC(C)=O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C.
What is the InChIKey of [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate?
The InChIKey is AJKIHQWOELANGE-QICHPRPMSA-N. The full InChI is InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27?,39-,40-,46+,47+,48-/m0/s1.
What are the key properties of [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate?
[(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate has a molecular weight of 773.06 g/mol, XLogP of 9.80, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate is sourced from PubChem (CID 6443044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).