(2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one

C13H22O3 — CID 11790905

IUPAC(2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@@H](CC(C)C)O[C@H]1CC(C)C
InChIInChI=1S/C13H22O3/c1-8(2)6-11-10(5)13(14)16-12(15-11)7-9(3)4/h8-9,11-12H,5-7H2,1-4H3/t11-,12-/m0/s1
InChIKeySMPMVEZJUZPTAZ-RYUDHWBXSA-N
MW226.32 g/mol
LogP2.90
Rot. Bonds4

About (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one

(2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one (PubChem CID 11790905) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one
PubChem CID11790905
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@@H](CC(C)C)O[C@H]1CC(C)C
InChIInChI=1S/C13H22O3/c1-8(2)6-11-10(5)13(14)16-12(15-11)7-9(3)4/h8-9,11-12H,5-7H2,1-4H3/t11-,12-/m0/s1
InChIKeySMPMVEZJUZPTAZ-RYUDHWBXSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.90
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 (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one?
The IUPAC name of (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one (CID 11790905) is (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one?
The canonical SMILES for (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one is C=C1C(=O)O[C@@H](CC(C)C)O[C@H]1CC(C)C.
What is the InChIKey of (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one?
The InChIKey is SMPMVEZJUZPTAZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)6-11-10(5)13(14)16-12(15-11)7-9(3)4/h8-9,11-12H,5-7H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one?
(2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one has a molecular weight of 226.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-5-methylidene-2,6-bis(2-methylpropyl)-1,3-dioxan-4-one is sourced from PubChem (CID 11790905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).