trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol

C10H20O2 — CID 22213605

IUPACtrans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol
SMILESCC(C)(C)C1C[C@H](O)C[C@@H](O)C1
InChIInChI=1S/C10H20O2/c1-10(2,3)7-4-8(11)6-9(12)5-7/h7-9,11-12H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyHCWOZECUOKMCSG-IUCAKERBSA-N
MW172.27 g/mol
LogP1.55
Rot. Bonds

About trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol

trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol (PubChem CID 22213605) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol
PubChem CID22213605
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nametrans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol
SMILESCC(C)(C)C1C[C@H](O)C[C@@H](O)C1
InChIInChI=1S/C10H20O2/c1-10(2,3)7-4-8(11)6-9(12)5-7/h7-9,11-12H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyHCWOZECUOKMCSG-IUCAKERBSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3S)-5-tert-butylcyclohexane-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

Related Compounds

Cyclohexanol, 4-(1,1-dimethylpropyl)-
CID 79302
2-Tert-butyl-5-methylcyclohexanol
CID 137834
p-Menthane-1,3-diol
CID 524005
Cyclohexanemethanol, 4-(1,1-dimethylethyl)-alpha-methyl-
CID 114234
1,3-Propanediol, 2-cyclohexyl-2-ethyl-
CID 212996
Cyclohexanol, cis-3-(1-methylethyl)
CID 6431596
Cyclohexanol, trans-3-(1-methylethyl)
CID 6431597
(3S,5R,6S,9R)-Megastigmane-3,9-diol
CID 10330876
5-Deoxy-7beta,9beta-dihydroxygeosmin
CID 156580773
Micaryolane A
CID 156582151
3-tert-Butylcyclohexanol
CID 12602923
Trimethyl hydroxymethyl cyclohexanol
CID 23443040

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol?
The IUPAC name of trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol (CID 22213605) is trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol.
What is the SMILES notation for trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol?
The canonical SMILES for trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol is CC(C)(C)C1C[C@H](O)C[C@@H](O)C1.
What is the InChIKey of trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol?
The InChIKey is HCWOZECUOKMCSG-IUCAKERBSA-N. The full InChI is InChI=1S/C10H20O2/c1-10(2,3)7-4-8(11)6-9(12)5-7/h7-9,11-12H,4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol?
trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol has a molecular weight of 172.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-5-tert-butylcyclohexane-1,3-diol is sourced from PubChem (CID 22213605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).