trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol

C9H18O2 — CID 118049120

IUPACtrans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol
SMILESC[C@H]1CC(O)C[C@H](O)C1(C)C
InChIInChI=1S/C9H18O2/c1-6-4-7(10)5-8(11)9(6,2)3/h6-8,10-11H,4-5H2,1-3H3/t6-,7?,8-/m0/s1
InChIKeyBAZXRXIUXJGLTL-PPSBICQBSA-N
MW158.24 g/mol
LogP1.16
Rot. Bonds

About trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol

trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol (PubChem CID 118049120) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol
PubChem CID118049120
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nametrans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol
SMILESC[C@H]1CC(O)C[C@H](O)C1(C)C
InChIInChI=1S/C9H18O2/c1-6-4-7(10)5-8(11)9(6,2)3/h6-8,10-11H,4-5H2,1-3H3/t6-,7?,8-/m0/s1
InChIKeyBAZXRXIUXJGLTL-PPSBICQBSA-N
XLogP1.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol?
The IUPAC name of trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol (CID 118049120) is trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol.
What is the SMILES notation for trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol?
The canonical SMILES for trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol is C[C@H]1CC(O)C[C@H](O)C1(C)C.
What is the InChIKey of trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol?
The InChIKey is BAZXRXIUXJGLTL-PPSBICQBSA-N. The full InChI is InChI=1S/C9H18O2/c1-6-4-7(10)5-8(11)9(6,2)3/h6-8,10-11H,4-5H2,1-3H3/t6-,7?,8-/m0/s1.
What are the key properties of trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol?
trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol has a molecular weight of 158.24 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-4,4,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 118049120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).