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

C13H24O4 — CID 163078564

IUPAC(1S,2S,4R)-1-[(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/t9-,10+,12-,13-/m0/s1
InChIKeyCTCKPFXFWVNGLG-LFSVMHDDSA-N
MW244.33 g/mol
LogP0.59
Rot. Bonds2

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

(1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol (PubChem CID 163078564) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
PubChem CID163078564
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(1S,2S,4R)-1-[(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/t9-,10+,12-,13-/m0/s1
InChIKeyCTCKPFXFWVNGLG-LFSVMHDDSA-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 (1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol?
The IUPAC name of (1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol (CID 163078564) is (1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2S,4R)-1-[(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 (1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol?
The InChIKey is CTCKPFXFWVNGLG-LFSVMHDDSA-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/t9-,10+,12-,13-/m0/s1.
What are the key properties of (1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol?
(1S,2S,4R)-1-[(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 (1S,2S,4R)-1-[(3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol is sourced from PubChem (CID 163078564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).