(E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

C13H22O4 — CID 71746439

IUPAC(E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]1(O)[C@H](C)[C@H](O)[C@@H](O)CC1(C)C
InChIInChI=1S/C13H22O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,9-11,15-17H,7H2,1-4H3/b6-5+/t9-,10+,11+,13-/m1/s1
InChIKeyOJRIULXCUMIXBT-VZTUNGRISA-N
MW242.31 g/mol
LogP0.65
Rot. Bonds2

About (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

(E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one (PubChem CID 71746439) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
PubChem CID71746439
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]1(O)[C@H](C)[C@H](O)[C@@H](O)CC1(C)C
InChIInChI=1S/C13H22O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,9-11,15-17H,7H2,1-4H3/b6-5+/t9-,10+,11+,13-/m1/s1
InChIKeyOJRIULXCUMIXBT-VZTUNGRISA-N
XLogP0.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one (CID 71746439) is (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one is CC(=O)/C=C/[C@@]1(O)[C@H](C)[C@H](O)[C@@H](O)CC1(C)C.
What is the InChIKey of (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The InChIKey is OJRIULXCUMIXBT-VZTUNGRISA-N. The full InChI is InChI=1S/C13H22O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,9-11,15-17H,7H2,1-4H3/b6-5+/t9-,10+,11+,13-/m1/s1.
What are the key properties of (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
(E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one has a molecular weight of 242.31 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one is sourced from PubChem (CID 71746439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).