(2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal

C12H20O3 — CID 15280454

IUPAC(2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal
SMILESC/C=C/[C@@H]1O[C@@H](C)O[C@@H]([C@@H](C)C=O)[C@H]1C
InChIInChI=1S/C12H20O3/c1-5-6-11-9(3)12(8(2)7-13)15-10(4)14-11/h5-12H,1-4H3/b6-5+/t8-,9-,10+,11-,12-/m0/s1
InChIKeyATXWTZSGVUFCFN-QIHWASMVSA-N
MW212.29 g/mol
LogP2.16
Rot. Bonds3

About (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal

(2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal (PubChem CID 15280454) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal
PubChem CID15280454
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal
SMILESC/C=C/[C@@H]1O[C@@H](C)O[C@@H]([C@@H](C)C=O)[C@H]1C
InChIInChI=1S/C12H20O3/c1-5-6-11-9(3)12(8(2)7-13)15-10(4)14-11/h5-12H,1-4H3/b6-5+/t8-,9-,10+,11-,12-/m0/s1
InChIKeyATXWTZSGVUFCFN-QIHWASMVSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
CID 59891852
(3R,4R,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
CID 59891929
3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal
CID 88772555
(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal
CID 89393707
4,6-Dimethoxy-5-methylcyclohex-2-ene-1-carbaldehyde
CID 153686586
[(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 10853589
methyl 2-[(4R,5S,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]acetate
CID 10857651
(3R)-3-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butanal
CID 11253472
(2R)-2-[(2S,3S)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]propanal
CID 11389785
(4R,5S,6R)-4-(methoxymethoxy)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one
CID 12180261
(2R)-2-[(4S,5S,6R)-6-ethenyl-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 44235122
(2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal
CID 71514168

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal?
The IUPAC name of (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal (CID 15280454) is (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal.
What is the SMILES notation for (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal?
The canonical SMILES for (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal is C/C=C/[C@@H]1O[C@@H](C)O[C@@H]([C@@H](C)C=O)[C@H]1C.
What is the InChIKey of (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal?
The InChIKey is ATXWTZSGVUFCFN-QIHWASMVSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-6-11-9(3)12(8(2)7-13)15-10(4)14-11/h5-12H,1-4H3/b6-5+/t8-,9-,10+,11-,12-/m0/s1.
What are the key properties of (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal?
(2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal has a molecular weight of 212.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal is sourced from PubChem (CID 15280454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).