(1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol

C10H20O2 — CID 13083806

IUPAC(1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol
SMILESCC(C)(C)[C@@H]1CC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C10H20O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyYQUNEXSJGIVACX-VGMNWLOBSA-N
MW172.27 g/mol
LogP1.55
Rot. Bonds

About (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol

(1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol (PubChem CID 13083806) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol
PubChem CID13083806
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol
SMILESCC(C)(C)[C@@H]1CC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C10H20O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyYQUNEXSJGIVACX-VGMNWLOBSA-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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol?
The IUPAC name of (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol (CID 13083806) is (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol is CC(C)(C)[C@@H]1CC[C@H](O)[C@@H](O)C1.
What is the InChIKey of (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol?
The InChIKey is YQUNEXSJGIVACX-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H20O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol?
(1S,2S,4R)-4-tert-butylcyclohexane-1,2-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 (1S,2S,4R)-4-tert-butylcyclohexane-1,2-diol is sourced from PubChem (CID 13083806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).