(4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one

C12H20O3 — CID 162880878

IUPAC(4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
SMILESCCOCC1=C[C@@H](O)[C@@H](C(C)C)CC1=O
InChIInChI=1S/C12H20O3/c1-4-15-7-9-5-12(14)10(8(2)3)6-11(9)13/h5,8,10,12,14H,4,6-7H2,1-3H3/t10-,12-/m1/s1
InChIKeyZAWHRECRMGNKCV-ZYHUDNBSSA-N
MW212.29 g/mol
LogP1.56
Rot. Bonds4

About (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one

(4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 162880878) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID162880878
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
SMILESCCOCC1=C[C@@H](O)[C@@H](C(C)C)CC1=O
InChIInChI=1S/C12H20O3/c1-4-15-7-9-5-12(14)10(8(2)3)6-11(9)13/h5,8,10,12,14H,4,6-7H2,1-3H3/t10-,12-/m1/s1
InChIKeyZAWHRECRMGNKCV-ZYHUDNBSSA-N
XLogP1.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-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)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one (CID 162880878) is (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one is CCOCC1=C[C@@H](O)[C@@H](C(C)C)CC1=O.
What is the InChIKey of (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is ZAWHRECRMGNKCV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-7-9-5-12(14)10(8(2)3)6-11(9)13/h5,8,10,12,14H,4,6-7H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one?
(4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(ethoxymethyl)-4-hydroxy-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 162880878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).