[(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

C15H18O6 — CID 134158430

IUPAC[(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C\C(=O)[C@@H](C)O
InChIInChI=1S/C15H18O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10,12-13,16H,1-3H3/b6-5-,9-4+/t10-,12+,13+/m1/s1
InChIKeyLJWPJGJLPBFTPH-YDXMKGFGSA-N
MW294.30 g/mol
LogP0.85
Rot. Bonds5

About [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

[(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 134158430) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
PubChem CID134158430
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name[(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C\C(=O)[C@@H](C)O
InChIInChI=1S/C15H18O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10,12-13,16H,1-3H3/b6-5-,9-4+/t10-,12+,13+/m1/s1
InChIKeyLJWPJGJLPBFTPH-YDXMKGFGSA-N
XLogP0.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

Chorismic Acid
CID 12039
3-((1-Carboxylatoethenyl)oxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 5460312
Phomopsolide B
CID 6442165
Phomopsolide A
CID 6442340
3-(1-Carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 306
[(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 38360362
NCGC00384506-01_C15H20O6_(2S,3S)-2-[(1E,3S,4R)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate
CID 51136346
7-oxo-phomopsolide E
CID 11380976
CID 44559465
CID 44559465
(3Z,5S,6R,9Z,11S,12R)-5,11-dihydroxy-6,12-dimethyl-1,7-dioxacyclododeca-3,9-diene-2,8-dione
CID 21602025
[4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate
CID 74191724
Phomopsolidone A
CID 101876422

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (CID 134158430) is [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C\C(=O)[C@@H](C)O.
What is the InChIKey of [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is LJWPJGJLPBFTPH-YDXMKGFGSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10,12-13,16H,1-3H3/b6-5-,9-4+/t10-,12+,13+/m1/s1.
What are the key properties of [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
[(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 294.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 134158430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).