[(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

C18H24O6 — CID 15087886

IUPAC[(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-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]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C18H24O6/c1-6-11(2)17(20)22-15-9-10-16(19)21-14(15)8-7-13-12(3)23-18(4,5)24-13/h6-10,12-15H,1-5H3/b8-7+,11-6+/t12-,13-,14-,15-/m0/s1
InChIKeyZOEOJWDEJWCENT-GZANJHQCSA-N
MW336.38 g/mol
LogP2.44
Rot. Bonds4

About [(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

[(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 15087886) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is [(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
PubChem CID15087886
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name[(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-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]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C18H24O6/c1-6-11(2)17(20)22-15-9-10-16(19)21-14(15)8-7-13-12(3)23-18(4,5)24-13/h6-10,12-15H,1-5H3/b8-7+,11-6+/t12-,13-,14-,15-/m0/s1
InChIKeyZOEOJWDEJWCENT-GZANJHQCSA-N
XLogP2.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
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)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (CID 15087886) is [(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-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]1OC(C)(C)O[C@H]1C.
What is the InChIKey of [(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is ZOEOJWDEJWCENT-GZANJHQCSA-N. The full InChI is InChI=1S/C18H24O6/c1-6-11(2)17(20)22-15-9-10-16(19)21-14(15)8-7-13-12(3)23-18(4,5)24-13/h6-10,12-15H,1-5H3/b8-7+,11-6+/t12-,13-,14-,15-/m0/s1.
What are the key properties of [(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
[(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 336.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-6-oxo-2-[(E)-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 15087886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).