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

C13H24O4 — CID 637237

IUPAC(1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
SMILESC[C@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10-,12+,13+/m0/s1
InChIKeyCTCKPFXFWVNGLG-DWFSUXBBSA-N
MW244.33 g/mol
LogP0.59
Rot. Bonds2

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

(1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol (PubChem CID 637237) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
PubChem CID637237
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
SMILESC[C@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10-,12+,13+/m0/s1
InChIKeyCTCKPFXFWVNGLG-DWFSUXBBSA-N
XLogP0.59
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 ≤ 50.59
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,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol?
The IUPAC name of (1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol (CID 637237) is (1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol?
The canonical SMILES for (1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol is C[C@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O.
What is the InChIKey of (1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol?
The InChIKey is CTCKPFXFWVNGLG-DWFSUXBBSA-N. The full InChI is InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10-,12+,13+/m0/s1.
What are the key properties of (1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol?
(1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol has a molecular weight of 244.33 g/mol, XLogP of 0.59, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol is sourced from PubChem (CID 637237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).