(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one

C13H20O4 — CID 11311005

IUPAC(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one
SMILESC/C=C/[C@H]1CC(=O)C[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C13H20O4/c1-4-5-10-6-9(14)7-11(16-10)12-8-15-13(2,3)17-12/h4-5,10-12H,6-8H2,1-3H3/b5-4+/t10-,11-,12+/m0/s1
InChIKeyFAQXBMJZYJIRAR-QCLDYOLQSA-N
MW240.30 g/mol
LogP1.83
Rot. Bonds2

About (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one

(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one (PubChem CID 11311005) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one.

Molecular Properties

Compound Name(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one
PubChem CID11311005
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one
SMILESC/C=C/[C@H]1CC(=O)C[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C13H20O4/c1-4-5-10-6-9(14)7-11(16-10)12-8-15-13(2,3)17-12/h4-5,10-12H,6-8H2,1-3H3/b5-4+/t10-,11-,12+/m0/s1
InChIKeyFAQXBMJZYJIRAR-QCLDYOLQSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one with MolForge

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Related Compounds

(2S,6S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyloxan-4-one
CID 10955259
14-(2-Methoxyethoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
CID 101520628
(2S,6S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-ethenyloxan-4-one
CID 134850273
(E)-1-(2,2-dimethyl-1,3-dioxan-4-yl)hept-5-en-2-one
CID 21590991
1-[(4R,6S)-2,2-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-2-one
CID 57901950
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one
CID 10585345
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]hept-5-en-2-one
CID 10977192
(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,6S)-2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-1-enyl]-6-prop-2-enyloxan-4-one
CID 11231696
(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11277531
(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11323527

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one?
The IUPAC name of (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one (CID 11311005) is (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one.
What is the SMILES notation for (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one?
The canonical SMILES for (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one is C/C=C/[C@H]1CC(=O)C[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one?
The InChIKey is FAQXBMJZYJIRAR-QCLDYOLQSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-5-10-6-9(14)7-11(16-10)12-8-15-13(2,3)17-12/h4-5,10-12H,6-8H2,1-3H3/b5-4+/t10-,11-,12+/m0/s1.
What are the key properties of (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one?
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one has a molecular weight of 240.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-prop-1-enyl]oxan-4-one is sourced from PubChem (CID 11311005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).