trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

C24H42O3 — CID 24779625

IUPACtrans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESCC(C)(O)CCCC[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C
InChIInChI=1S/C24H42O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,6-7,11-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1
InChIKeyFJRQLENTBQARPH-QRDPLHEUSA-N
MW378.60 g/mol
LogP5.15
Rot. Bonds7

About trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (PubChem CID 24779625) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
PubChem CID24779625
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Nametrans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESCC(C)(O)CCCC[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C
InChIInChI=1S/C24H42O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,6-7,11-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1
InChIKeyFJRQLENTBQARPH-QRDPLHEUSA-N
XLogP5.15
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-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)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (CID 24779625) is trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is CC(C)(O)CCCC[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C.
What is the InChIKey of trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The InChIKey is FJRQLENTBQARPH-QRDPLHEUSA-N. The full InChI is InChI=1S/C24H42O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,6-7,11-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1.
What are the key properties of trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
trans-(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol has a molecular weight of 378.60 g/mol, XLogP of 5.15, 7 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)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 24779625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).