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

C13H24O4 — CID 46217788

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

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

(1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol (PubChem CID 46217788) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol
PubChem CID46217788
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol
SMILESC[C@@H]1[C@H](O)[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O
InChIInChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3/b6-5+/t8-,9-,10+,11+,13-/m1/s1
InChIKeyGOTQJVUEKCNRKB-JIPTVVJNSA-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 (1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol?
The IUPAC name of (1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol (CID 46217788) is (1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol is C[C@@H]1[C@H](O)[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O.
What is the InChIKey of (1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol?
The InChIKey is GOTQJVUEKCNRKB-JIPTVVJNSA-N. The full InChI is InChI=1S/C13H24O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,8-11,14-17H,7H2,1-4H3/b6-5+/t8-,9-,10+,11+,13-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol?
(1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-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 (1S,2S,3R,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexane-1,2,4-triol is sourced from PubChem (CID 46217788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).