[2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate

C15H20O6 — CID 75069474

IUPAC[2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=CC(=O)OC1CCC(=O)C(C)O
InChIInChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10,12-13,16H,5-6H2,1-3H3
InChIKeyDZUFXUWCLMAHIK-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.08
Rot. Bonds6

About [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate

[2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate (PubChem CID 75069474) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate
PubChem CID75069474
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=CC(=O)OC1CCC(=O)C(C)O
InChIInChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10,12-13,16H,5-6H2,1-3H3
InChIKeyDZUFXUWCLMAHIK-UHFFFAOYSA-N
XLogP1.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate 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

2-crotonyloxymethyl-(4R,5R,6R)-4,5,6-trihydroxycyclohex-2-enone
CID 6438556
Crotonic acid, (3-oxo-4,5,6-trihydroxy-1-cyclohexen-2-yl)methyl ester
CID 6435535
Nonanoic acid 2-hydroxy-1-(4-nonylidene-5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 44338655
[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate
CID 44338686
6,7-Dihydrophomopsolide B
CID 11460721
Phomopsolide E
CID 45028010
[(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate
CID 56834911
[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
CID 71457601
[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
CID 71462966
6,7-Dihydrophomopsolide A
CID 44559466
[(3R,5E)-3-hydroxy-2-methyl-5-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-5-en-2-ylidene]-6-oxocyclohexen-1-yl] (Z)-2-methylbut-2-enoate
CID 86287607
[(2E)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate
CID 86287608

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate (CID 75069474) is [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C=CC(=O)OC1CCC(=O)C(C)O.
What is the InChIKey of [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate?
The InChIKey is DZUFXUWCLMAHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10,12-13,16H,5-6H2,1-3H3.
What are the key properties of [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate?
[2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 75069474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).