(2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one

C11H18O3 — CID 14739221

IUPAC(2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one
SMILESC/C=C1\C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C11H18O3/c1-6-8-7(2)13-10(11(3,4)5)14-9(8)12/h6-7,10H,1-5H3/b8-6-/t7-,10-/m1/s1
InChIKeyAPDRCOWRJUJNIJ-SNPOQERRSA-N
MW198.26 g/mol
LogP2.27
Rot. Bonds

About (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one

(2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one (PubChem CID 14739221) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one
PubChem CID14739221
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one
SMILESC/C=C1\C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C11H18O3/c1-6-8-7(2)13-10(11(3,4)5)14-9(8)12/h6-7,10H,1-5H3/b8-6-/t7-,10-/m1/s1
InChIKeyAPDRCOWRJUJNIJ-SNPOQERRSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5E,6S)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-(trifluoromethyl)-1,3-dioxan-4-one
CID 134884713
ethyl (Z)-3-[(2R,4R,5S)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
CID 10039524
ethyl (Z)-3-[(2R,4R,5R)-2-tert-butyl-4,5-dimethyl-6-oxo-1,3-dioxan-5-yl]prop-2-enoate
CID 10356522
(2R,5E,6R)-2-tert-butyl-5-(4,4-dimethylpent-2-ynylidene)-6-methyl-1,3-dioxan-4-one
CID 10912391
(2R,5E,6R)-2-tert-butyl-5-hept-2-ynylidene-6-methyl-1,3-dioxan-4-one
CID 134884569
(2R,5E,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylprop-2-ynylidene)-1,3-dioxan-4-one
CID 134884949
(2R,5E,6R)-2-tert-butyl-6-methyl-5-prop-2-ynylidene-1,3-dioxan-4-one
CID 134897964
Methyl 5-methoxy-2-methyl-2,5-dihydrofuran-3-carboxylate
CID 135006582
2-Tert-butyl-6-methyl-5-methylidene-1,3-dioxan-4-one
CID 546125
2-tert-butyl-7,7a-dihydro-6H-cyclopenta[d][1,3]dioxin-4-one
CID 548770
2-t-Butyl-5-ethylidene-6-methyl-[1,3]dioxan-4-one
CID 5372617
(2R,5E,6R)-2-tert-butyl-6-methyl-5-pentylidene-1,3-dioxan-4-one
CID 14739224

Frequently Asked Questions

What is the IUPAC name of (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one (CID 14739221) is (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one is C/C=C1\C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one?
The InChIKey is APDRCOWRJUJNIJ-SNPOQERRSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-8-7(2)13-10(11(3,4)5)14-9(8)12/h6-7,10H,1-5H3/b8-6-/t7-,10-/m1/s1.
What are the key properties of (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one?
(2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one has a molecular weight of 198.26 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z,6R)-2-tert-butyl-5-ethylidene-6-methyl-1,3-dioxan-4-one is sourced from PubChem (CID 14739221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).