4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid

C14H18O6 — CID 165368364

IUPAC4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(=O)/C(=C(\O)C2CCC(C(=O)O)CC2)C(=O)O1
InChIInChI=1S/C14H18O6/c1-7-6-10(15)11(14(19)20-7)12(16)8-2-4-9(5-3-8)13(17)18/h7-9,16H,2-6H2,1H3,(H,17,18)/b12-11+/t7-,8?,9?/m1/s1
InChIKeyNHDHBOGGTDKGAI-XFYGOMLKSA-N
MW282.29 g/mol
LogP1.59
Rot. Bonds2

About 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid

4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid (PubChem CID 165368364) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid
PubChem CID165368364
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(=O)/C(=C(\O)C2CCC(C(=O)O)CC2)C(=O)O1
InChIInChI=1S/C14H18O6/c1-7-6-10(15)11(14(19)20-7)12(16)8-2-4-9(5-3-8)13(17)18/h7-9,16H,2-6H2,1H3,(H,17,18)/b12-11+/t7-,8?,9?/m1/s1
InChIKeyNHDHBOGGTDKGAI-XFYGOMLKSA-N
XLogP1.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid with MolForge

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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 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid (CID 165368364) is 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid is C[C@@H]1CC(=O)/C(=C(\O)C2CCC(C(=O)O)CC2)C(=O)O1.
What is the InChIKey of 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NHDHBOGGTDKGAI-XFYGOMLKSA-N. The full InChI is InChI=1S/C14H18O6/c1-7-6-10(15)11(14(19)20-7)12(16)8-2-4-9(5-3-8)13(17)18/h7-9,16H,2-6H2,1H3,(H,17,18)/b12-11+/t7-,8?,9?/m1/s1.
What are the key properties of 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid?
4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxy-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 165368364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).