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

C7H10O3 — CID 14660893

IUPAC(2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@@H](C)O[C@H]1C
InChIInChI=1S/C7H10O3/c1-4-5(2)9-6(3)10-7(4)8/h5-6H,1H2,2-3H3/t5-,6-/m0/s1
InChIKeyHFGYAXCVTHXUQC-WDSKDSINSA-N
MW142.15 g/mol
LogP0.85
Rot. Bonds

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

(2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one (PubChem CID 14660893) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one
PubChem CID14660893
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one
SMILESC=C1C(=O)O[C@@H](C)O[C@H]1C
InChIInChI=1S/C7H10O3/c1-4-5(2)9-6(3)10-7(4)8/h5-6H,1H2,2-3H3/t5-,6-/m0/s1
InChIKeyHFGYAXCVTHXUQC-WDSKDSINSA-N
XLogP0.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.85
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)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one?
The IUPAC name of (2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one (CID 14660893) is (2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one.
What is the SMILES notation for (2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one?
The canonical SMILES for (2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one is C=C1C(=O)O[C@@H](C)O[C@H]1C.
What is the InChIKey of (2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one?
The InChIKey is HFGYAXCVTHXUQC-WDSKDSINSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-5(2)9-6(3)10-7(4)8/h5-6H,1H2,2-3H3/t5-,6-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one?
(2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one has a molecular weight of 142.15 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethyl-5-methylidene-1,3-dioxan-4-one is sourced from PubChem (CID 14660893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).