(2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one

C12H18O4 — CID 134850273

IUPAC(2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one
SMILESC=C[C@@H]1CC(=O)C[C@@H](C2COC(C)(C)O2)O1
InChIInChI=1S/C12H18O4/c1-4-9-5-8(13)6-10(15-9)11-7-14-12(2,3)16-11/h4,9-11H,1,5-7H2,2-3H3/t9-,10+,11?/m1/s1
InChIKeyAJKJECCTTLFXET-JKIOLJMWSA-N
MW226.27 g/mol
LogP1.44
Rot. Bonds2

About (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one

(2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one (PubChem CID 134850273) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one.

Molecular Properties

Compound Name(2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one
PubChem CID134850273
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one
SMILESC=C[C@@H]1CC(=O)C[C@@H](C2COC(C)(C)O2)O1
InChIInChI=1S/C12H18O4/c1-4-9-5-8(13)6-10(15-9)11-7-14-12(2,3)16-11/h4,9-11H,1,5-7H2,2-3H3/t9-,10+,11?/m1/s1
InChIKeyAJKJECCTTLFXET-JKIOLJMWSA-N
XLogP1.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyloxan-4-one
CID 10955259
[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 11128865
(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11172832
(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11196446
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one
CID 11311005
(2R,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one
CID 11368456
(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11425326
(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethyl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11471170

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one?
The IUPAC name of (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one (CID 134850273) is (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one.
What is the SMILES notation for (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one?
The canonical SMILES for (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one is C=C[C@@H]1CC(=O)C[C@@H](C2COC(C)(C)O2)O1.
What is the InChIKey of (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one?
The InChIKey is AJKJECCTTLFXET-JKIOLJMWSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-9-5-8(13)6-10(15-9)11-7-14-12(2,3)16-11/h4,9-11H,1,5-7H2,2-3H3/t9-,10+,11?/m1/s1.
What are the key properties of (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one?
(2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one has a molecular weight of 226.27 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one is sourced from PubChem (CID 134850273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).