[(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

C14H18O7 — CID 11380976

IUPAC[(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-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]1COC(=O)[C@H](C)O
InChIInChI=1S/C14H18O7/c1-4-8(2)13(17)21-10-5-6-12(16)20-11(10)7-19-14(18)9(3)15/h4-6,9-11,15H,7H2,1-3H3/b8-4+/t9-,10-,11-/m0/s1
InChIKeyFKBITCOIJAFLNT-SPJFXFQZSA-N
MW298.29 g/mol
LogP0.27
Rot. Bonds5

About [(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

[(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 11380976) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
PubChem CID11380976
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-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]1COC(=O)[C@H](C)O
InChIInChI=1S/C14H18O7/c1-4-8(2)13(17)21-10-5-6-12(16)20-11(10)7-19-14(18)9(3)15/h4-6,9-11,15H,7H2,1-3H3/b8-4+/t9-,10-,11-/m0/s1
InChIKeyFKBITCOIJAFLNT-SPJFXFQZSA-N
XLogP0.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (CID 11380976) is [(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-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]1COC(=O)[C@H](C)O.
What is the InChIKey of [(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is FKBITCOIJAFLNT-SPJFXFQZSA-N. The full InChI is InChI=1S/C14H18O7/c1-4-8(2)13(17)21-10-5-6-12(16)20-11(10)7-19-14(18)9(3)15/h4-6,9-11,15H,7H2,1-3H3/b8-4+/t9-,10-,11-/m0/s1.
What are the key properties of [(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
[(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 298.29 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 11380976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).