(3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione

C15H22O5 — CID 165368391

IUPAC(3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC2CCOCC2)C(=O)O1
InChIInChI=1S/C15H22O5/c1-10-9-13(17)14(15(18)20-10)12(16)4-2-3-11-5-7-19-8-6-11/h10-11,16H,2-9H2,1H3/b14-12+/t10-/m1/s1
InChIKeyOSMOFTCISLDDQZ-NOHQBZTLSA-N
MW282.34 g/mol
LogP2.30
Rot. Bonds4

About (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione

(3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione (PubChem CID 165368391) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione
PubChem CID165368391
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC2CCOCC2)C(=O)O1
InChIInChI=1S/C15H22O5/c1-10-9-13(17)14(15(18)20-10)12(16)4-2-3-11-5-7-19-8-6-11/h10-11,16H,2-9H2,1H3/b14-12+/t10-/m1/s1
InChIKeyOSMOFTCISLDDQZ-NOHQBZTLSA-N
XLogP2.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
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'}

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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 (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione?
The IUPAC name of (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione (CID 165368391) is (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione.
What is the SMILES notation for (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione?
The canonical SMILES for (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione is C[C@@H]1CC(=O)/C(=C(\O)CCCC2CCOCC2)C(=O)O1.
What is the InChIKey of (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione?
The InChIKey is OSMOFTCISLDDQZ-NOHQBZTLSA-N. The full InChI is InChI=1S/C15H22O5/c1-10-9-13(17)14(15(18)20-10)12(16)4-2-3-11-5-7-19-8-6-11/h10-11,16H,2-9H2,1H3/b14-12+/t10-/m1/s1.
What are the key properties of (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione?
(3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione has a molecular weight of 282.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-3-[1-hydroxy-4-(oxan-4-yl)butylidene]-6-methyloxane-2,4-dione is sourced from PubChem (CID 165368391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).