methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate

C14H22O5 — CID 10265144

IUPACmethyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@]1(C)C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C14H22O5/c1-9-14(5,8-7-10(15)17-6)11(16)19-12(18-9)13(2,3)4/h7-9,12H,1-6H3/b8-7+/t9-,12-,14-/m1/s1
InChIKeyOTGKKGNJEHHGIC-RBMWGPBUSA-N
MW270.32 g/mol
LogP2.06
Rot. Bonds2

About methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate

methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate (PubChem CID 10265144) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
PubChem CID10265144
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namemethyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@]1(C)C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C14H22O5/c1-9-14(5,8-7-10(15)17-6)11(16)19-12(18-9)13(2,3)4/h7-9,12H,1-6H3/b8-7+/t9-,12-,14-/m1/s1
InChIKeyOTGKKGNJEHHGIC-RBMWGPBUSA-N
XLogP2.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate (CID 10265144) is methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate is COC(=O)/C=C/[C@@]1(C)C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate?
The InChIKey is OTGKKGNJEHHGIC-RBMWGPBUSA-N. The full InChI is InChI=1S/C14H22O5/c1-9-14(5,8-7-10(15)17-6)11(16)19-12(18-9)13(2,3)4/h7-9,12H,1-6H3/b8-7+/t9-,12-,14-/m1/s1.
What are the key properties of methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate?
methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate is sourced from PubChem (CID 10265144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).