[(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

C15H20O6 — CID 6442165

IUPAC[(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-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@H](O)[C@H](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/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11-,12-,13-/m0/s1
InChIKeyJTHHOHSDOJJNFN-HIWLEQICSA-N
MW296.32 g/mol
LogP0.64
Rot. Bonds5

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

[(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 6442165) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
PubChem CID6442165
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-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@H](O)[C@H](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/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11-,12-,13-/m0/s1
InChIKeyJTHHOHSDOJJNFN-HIWLEQICSA-N
XLogP0.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (CID 6442165) is [(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-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@H](O)[C@H](C)O.
What is the InChIKey of [(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is JTHHOHSDOJJNFN-HIWLEQICSA-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/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11-,12-,13-/m0/s1.
What are the key properties of [(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
[(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(E,3S,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6442165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).