(2S)-2,5,6-trimethyl-1,3-dioxin-4-one

C7H10O3 — CID 642505

IUPAC(2S)-2,5,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C)C(=O)O[C@@H](C)O1
InChIInChI=1S/C7H10O3/c1-4-5(2)9-6(3)10-7(4)8/h6H,1-3H3/t6-/m0/s1
InChIKeyVEONLQVLKNAYSU-LURJTMIESA-N
MW142.15 g/mol
LogP1.20
Rot. Bonds

About (2S)-2,5,6-trimethyl-1,3-dioxin-4-one

(2S)-2,5,6-trimethyl-1,3-dioxin-4-one (PubChem CID 642505) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (2S)-2,5,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name(2S)-2,5,6-trimethyl-1,3-dioxin-4-one
PubChem CID642505
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(2S)-2,5,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C)C(=O)O[C@@H](C)O1
InChIInChI=1S/C7H10O3/c1-4-5(2)9-6(3)10-7(4)8/h6H,1-3H3/t6-/m0/s1
InChIKeyVEONLQVLKNAYSU-LURJTMIESA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,5,6-Tetramethyl-4H-1,3-dioxin-4-one
CID 537695
2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one
CID 558963
(R)-2-tert-Butyl-6-methyl-1,3-dioxin-4-one
CID 13617605
2,5,6-Trimethyl-1,3-dioxin-4-one
CID 21602578
ethyl (Z)-3-(1,4-dioxan-2-yloxy)-2-methylbut-2-enoate
CID 121223822
2,6-Dimethyl-1,3-dioxin-4-one
CID 13380493
1-Propoxyethyl 2,3-dimethylbut-2-enoate
CID 60020237
3-(methoxymethoxy)-4-methyl-2H-furan-5-one
CID 69099032
1-[(2-Methylpropan-2-yl)oxycarbonyloxy]ethyl 2,3-dimethylbut-2-enoate
CID 89359798
6-Methyl-2-propan-2-yl-1,3-dioxin-4-one
CID 118688797
6-Methoxy-2,5-dimethyl-1,3-dioxin-4-one
CID 138720071
Ethane;2,2,5,6-tetramethyl-1,3-dioxin-4-one
CID 145154661

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of (2S)-2,5,6-trimethyl-1,3-dioxin-4-one (CID 642505) is (2S)-2,5,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for (2S)-2,5,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for (2S)-2,5,6-trimethyl-1,3-dioxin-4-one is CC1=C(C)C(=O)O[C@@H](C)O1.
What is the InChIKey of (2S)-2,5,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is VEONLQVLKNAYSU-LURJTMIESA-N. The full InChI is InChI=1S/C7H10O3/c1-4-5(2)9-6(3)10-7(4)8/h6H,1-3H3/t6-/m0/s1.
What are the key properties of (2S)-2,5,6-trimethyl-1,3-dioxin-4-one?
(2S)-2,5,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 142.15 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 642505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).