(2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one

C12H16O3 — CID 134897964

IUPAC(2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one
SMILESC#C/C=C1/C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C12H16O3/c1-6-7-9-8(2)14-11(12(3,4)5)15-10(9)13/h1,7-8,11H,2-5H3/b9-7+/t8-,11-/m1/s1
InChIKeyIIRGRZNMPAJBEY-FSZMIWMDSA-N
MW208.26 g/mol
LogP1.88
Rot. Bonds

About (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one

(2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one (PubChem CID 134897964) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one
PubChem CID134897964
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one
SMILESC#C/C=C1/C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C12H16O3/c1-6-7-9-8(2)14-11(12(3,4)5)15-10(9)13/h1,7-8,11H,2-5H3/b9-7+/t8-,11-/m1/s1
InChIKeyIIRGRZNMPAJBEY-FSZMIWMDSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one?
The IUPAC name of (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one (CID 134897964) is (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one?
The canonical SMILES for (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one is C#C/C=C1/C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one?
The InChIKey is IIRGRZNMPAJBEY-FSZMIWMDSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-7-9-8(2)14-11(12(3,4)5)15-10(9)13/h1,7-8,11H,2-5H3/b9-7+/t8-,11-/m1/s1.
What are the key properties of (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one?
(2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one has a molecular weight of 208.26 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one is sourced from PubChem (CID 134897964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).