(1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol

C13H24O3 — CID 5319328

IUPAC(1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
SMILESC[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O
InChIInChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3/b6-5+/t9-,10-,11+,13-/m1/s1
InChIKeyOJGKTHCXUFNMIQ-MMPACCRQSA-N
MW228.33 g/mol
LogP1.47
Rot. Bonds2

About (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol

(1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol (PubChem CID 5319328) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol.

Molecular Properties

Compound Name(1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
PubChem CID5319328
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
SMILESC[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O
InChIInChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3/b6-5+/t9-,10-,11+,13-/m1/s1
InChIKeyOJGKTHCXUFNMIQ-MMPACCRQSA-N
XLogP1.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14433069
Wilsonol B
CID 46217788
Wilsonol A
CID 71746438
7-Megastigmene-3,5,6,9-tetraol
CID 637237
Oplodiol
CID 12313756
Myrrhanol A
CID 42608309
3-Deoxycapsidiol
CID 25201856
Prenigroxanthin
CID 131752156
Sandaracopimaradiene-1alpha,9alpha-diol
CID 15484332
(1S,4S,6S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 73346008
Boscialin
CID 6442487
(+)-Boscialin
CID 10846879

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol?
The IUPAC name of (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol (CID 5319328) is (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol.
What is the SMILES notation for (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol?
The canonical SMILES for (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol is C[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O.
What is the InChIKey of (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol?
The InChIKey is OJGKTHCXUFNMIQ-MMPACCRQSA-N. The full InChI is InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-11,14-16H,7-8H2,1-4H3/b6-5+/t9-,10-,11+,13-/m1/s1.
What are the key properties of (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol?
(1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol has a molecular weight of 228.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexane-1,4-diol is sourced from PubChem (CID 5319328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).