trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol

C22H36O3 — CID 44590742

IUPACtrans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C\C/C(C)=C/[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C22H36O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,13,17,20-21,23-25H,3,8-10,12,14-15H2,1-2,4-5H3/b7-6-,16-13+/t17-,20+,21+/m0/s1
InChIKeyGCBOTYIYQPSXPF-FDXUBCHLSA-N
MW348.53 g/mol
LogP4.45
Rot. Bonds8

About trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 44590742) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID44590742
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Nametrans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C\C/C(C)=C/[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C22H36O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,13,17,20-21,23-25H,3,8-10,12,14-15H2,1-2,4-5H3/b7-6-,16-13+/t17-,20+,21+/m0/s1
InChIKeyGCBOTYIYQPSXPF-FDXUBCHLSA-N
XLogP4.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol (CID 44590742) is trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C\C/C(C)=C/[C@@H](C)CCCC(C)(C)O)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is GCBOTYIYQPSXPF-FDXUBCHLSA-N. The full InChI is InChI=1S/C22H36O3/c1-16(13-17(2)10-8-12-22(4,5)25)9-6-7-11-19-14-20(23)18(3)21(24)15-19/h6-7,11,13,17,20-21,23-25H,3,8-10,12,14-15H2,1-2,4-5H3/b7-6-,16-13+/t17-,20+,21+/m0/s1.
What are the key properties of trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 348.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2Z,5E,7S)-11-hydroxy-5,7,11-trimethyldodeca-2,5-dienylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 44590742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).