(1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol

C13H24O4 — CID 71746442

IUPAC(1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol
SMILESC[C@@H](O)/C=C/[C@@H]1C(C)(C)[C@H](O)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3/b6-5+/t8-,9-,10-,11-,13-/m1/s1
InChIKeySLETUNZSOAVNDN-FLQLSLOQSA-N
MW244.33 g/mol
LogP0.44
Rot. Bonds2

About (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol

(1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol (PubChem CID 71746442) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol
PubChem CID71746442
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol
SMILESC[C@@H](O)/C=C/[C@@H]1C(C)(C)[C@H](O)C[C@@H](O)[C@]1(C)O
InChIInChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3/b6-5+/t8-,9-,10-,11-,13-/m1/s1
InChIKeySLETUNZSOAVNDN-FLQLSLOQSA-N
XLogP0.44
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol?
The IUPAC name of (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol (CID 71746442) is (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol?
The canonical SMILES for (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol is C[C@@H](O)/C=C/[C@@H]1C(C)(C)[C@H](O)C[C@@H](O)[C@]1(C)O.
What is the InChIKey of (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol?
The InChIKey is SLETUNZSOAVNDN-FLQLSLOQSA-N. The full InChI is InChI=1S/C13H24O4/c1-8(14)5-6-9-12(2,3)10(15)7-11(16)13(9,4)17/h5-6,8-11,14-17H,7H2,1-4H3/b6-5+/t8-,9-,10-,11-,13-/m1/s1.
What are the key properties of (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol?
(1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol has a molecular weight of 244.33 g/mol, XLogP of 0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6R)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethylcyclohexane-1,2,4-triol is sourced from PubChem (CID 71746442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).