(3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione

C14H20O4 — CID 165368374

IUPAC(3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione
SMILESCC1CCC(/C(O)=C2/C(=O)C[C@@H](C)OC2=O)CC1
InChIInChI=1S/C14H20O4/c1-8-3-5-10(6-4-8)13(16)12-11(15)7-9(2)18-14(12)17/h8-10,16H,3-7H2,1-2H3/b13-12+/t8?,9-,10?/m1/s1
InChIKeyOXABLUBYBHDTPS-TZCPIIRTSA-N
MW252.31 g/mol
LogP2.53
Rot. Bonds1

About (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione

(3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione (PubChem CID 165368374) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione
PubChem CID165368374
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione
SMILESCC1CCC(/C(O)=C2/C(=O)C[C@@H](C)OC2=O)CC1
InChIInChI=1S/C14H20O4/c1-8-3-5-10(6-4-8)13(16)12-11(15)7-9(2)18-14(12)17/h8-10,16H,3-7H2,1-2H3/b13-12+/t8?,9-,10?/m1/s1
InChIKeyOXABLUBYBHDTPS-TZCPIIRTSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

8-Hydroxy-3-methyl-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-1-one
CID 54704345
(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 54688628
Ramulosin
CID 54686269
Fujikurin D
CID 122183676
3-(1-Hydroxyoctylidene)-6-pentyloxane-2,4-dione
CID 86132989
Plymuthipyranone B
CID 139589858
3-Hexanoyl-5,6-dihydro-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54720852
3-(1-Hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione
CID 132558393
Plymuthipyranone A
CID 139589857
(3E,6R)-6-ethyl-3-(1-hydroxybutylidene)oxane-2,4-dione
CID 145750619
(3E,6R)-3-(1-hydroxybutylidene)-6-nonyloxane-2,4-dione
CID 145750628
(R)-3-(4-fluorocyclohexane-1-carbonyl)-4-hydroxy-6-methyl-5,6-dihydro-2H-pyran-2-one
CID 165368379

Frequently Asked Questions

What is the IUPAC name of (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione?
The IUPAC name of (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione (CID 165368374) is (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione.
What is the SMILES notation for (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione?
The canonical SMILES for (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione is CC1CCC(/C(O)=C2/C(=O)C[C@@H](C)OC2=O)CC1.
What is the InChIKey of (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione?
The InChIKey is OXABLUBYBHDTPS-TZCPIIRTSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-3-5-10(6-4-8)13(16)12-11(15)7-9(2)18-14(12)17/h8-10,16H,3-7H2,1-2H3/b13-12+/t8?,9-,10?/m1/s1.
What are the key properties of (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione?
(3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione has a molecular weight of 252.31 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-3-[hydroxy-(4-methylcyclohexyl)methylidene]-6-methyloxane-2,4-dione is sourced from PubChem (CID 165368374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).