trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol

C22H38O3 — CID 44590743

IUPACtrans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C/C[C@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C22H38O3/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/h6-7,11,16-17,20-21,23-25H,3,8-10,12-15H2,1-2,4-5H3/b7-6+/t16-,17-,20+,21+/m0/s1
InChIKeyKRWOPGUNSVTHDU-ILKUKMHBSA-N
MW350.54 g/mol
LogP4.53
Rot. Bonds9

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

trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 44590743) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID44590743
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Nametrans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C/C[C@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C22H38O3/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/h6-7,11,16-17,20-21,23-25H,3,8-10,12-15H2,1-2,4-5H3/b7-6+/t16-,17-,20+,21+/m0/s1
InChIKeyKRWOPGUNSVTHDU-ILKUKMHBSA-N
XLogP4.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol (CID 44590743) is trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C/C[C@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is KRWOPGUNSVTHDU-ILKUKMHBSA-N. The full InChI is InChI=1S/C22H38O3/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/h6-7,11,16-17,20-21,23-25H,3,8-10,12-15H2,1-2,4-5H3/b7-6+/t16-,17-,20+,21+/m0/s1.
What are the key properties of trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol?
trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 350.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(E,5R,7S)-11-hydroxy-5,7,11-trimethyldodec-2-enylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 44590743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).