trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol

C39H58O4 — CID 59356929

IUPACtrans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol
SMILESCC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CC1C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C39H58O4/c1-28(17-13-19-30(3)21-22-39-36(7,8)25-33(41)27-38(39,10)43-39)15-11-12-16-29(2)18-14-20-31(4)23-34-35(5,6)24-32(40)26-37(34,9)42/h11-22,32-34,40-42H,23-27H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,28-15+,29-16+,30-19+,31-20+/t32-,33-,34?,37+,38+,39-/m0/s1
InChIKeyAUWOAGOXMBZJAJ-STRIZSSESA-N
MW590.89 g/mol
LogP8.64
Rot. Bonds10

About trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol

trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 59356929) has the molecular formula C39H58O4 and a molecular weight of 590.89 g/mol. Its IUPAC name is trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol
PubChem CID59356929
Molecular FormulaC39H58O4
Molecular Weight590.89 g/mol
Exact Mass590.43
IUPAC Nametrans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol
SMILESCC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CC1C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C39H58O4/c1-28(17-13-19-30(3)21-22-39-36(7,8)25-33(41)27-38(39,10)43-39)15-11-12-16-29(2)18-14-20-31(4)23-34-35(5,6)24-32(40)26-37(34,9)42/h11-22,32-34,40-42H,23-27H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,28-15+,29-16+,30-19+,31-20+/t32-,33-,34?,37+,38+,39-/m0/s1
InChIKeyAUWOAGOXMBZJAJ-STRIZSSESA-N
XLogP8.64
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol (CID 59356929) is trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol is CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)CC1C(C)(C)C[C@H](O)C[C@@]1(C)O.
What is the InChIKey of trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol?
The InChIKey is AUWOAGOXMBZJAJ-STRIZSSESA-N. The full InChI is InChI=1S/C39H58O4/c1-28(17-13-19-30(3)21-22-39-36(7,8)25-33(41)27-38(39,10)43-39)15-11-12-16-29(2)18-14-20-31(4)23-34-35(5,6)24-32(40)26-37(34,9)42/h11-22,32-34,40-42H,23-27H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,28-15+,29-16+,30-19+,31-20+/t32-,33-,34?,37+,38+,39-/m0/s1.
What are the key properties of trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol?
trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 590.89 g/mol, XLogP of 8.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 59356929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).