(4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one

C8H12O4 — CID 130404257

IUPAC(4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one
SMILESCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C8H12O4/c1-2-8(12)6(10)4-3-5(9)7(8)11/h3-5,7,9,11-12H,2H2,1H3/t5-,7+,8-/m0/s1
InChIKeyDLXABXXSRUOGJW-ARDNSNSESA-N
MW172.18 g/mol
LogP-1.01
Rot. Bonds1

About (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one

(4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one (PubChem CID 130404257) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one
PubChem CID130404257
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one
SMILESCC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O
InChIInChI=1S/C8H12O4/c1-2-8(12)6(10)4-3-5(9)7(8)11/h3-5,7,9,11-12H,2H2,1H3/t5-,7+,8-/m0/s1
InChIKeyDLXABXXSRUOGJW-ARDNSNSESA-N
XLogP-1.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one (CID 130404257) is (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one is CC[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O.
What is the InChIKey of (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one?
The InChIKey is DLXABXXSRUOGJW-ARDNSNSESA-N. The full InChI is InChI=1S/C8H12O4/c1-2-8(12)6(10)4-3-5(9)7(8)11/h3-5,7,9,11-12H,2H2,1H3/t5-,7+,8-/m0/s1.
What are the key properties of (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one?
(4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of -1.01, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-6-ethyl-4,5,6-trihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 130404257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).