(2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one

C11H18O3 — CID 15325822

IUPAC(2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@H](C(C)C)O[C@@H]1C(C)C
InChIInChI=1S/C11H18O3/c1-6(2)9-8(5)10(12)14-11(13-9)7(3)4/h6-7,9,11H,5H2,1-4H3/t9-,11-/m1/s1
InChIKeyBCEFTGNRRKRKON-MWLCHTKSSA-N
MW198.26 g/mol
LogP2.12
Rot. Bonds2

About (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one

(2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one (PubChem CID 15325822) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one
PubChem CID15325822
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@H](C(C)C)O[C@@H]1C(C)C
InChIInChI=1S/C11H18O3/c1-6(2)9-8(5)10(12)14-11(13-9)7(3)4/h6-7,9,11H,5H2,1-4H3/t9-,11-/m1/s1
InChIKeyBCEFTGNRRKRKON-MWLCHTKSSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one?
The IUPAC name of (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one (CID 15325822) is (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one.
What is the SMILES notation for (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one?
The canonical SMILES for (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one is C=C1C(=O)O[C@H](C(C)C)O[C@@H]1C(C)C.
What is the InChIKey of (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one?
The InChIKey is BCEFTGNRRKRKON-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H18O3/c1-6(2)9-8(5)10(12)14-11(13-9)7(3)4/h6-7,9,11H,5H2,1-4H3/t9-,11-/m1/s1.
What are the key properties of (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one?
(2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one has a molecular weight of 198.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-5-methylidene-2,6-di(propan-2-yl)-1,3-dioxan-4-one is sourced from PubChem (CID 15325822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).