2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde

C13H18O5 — CID 134954844

IUPAC2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde
SMILESC[C@@H]1O[C@H](CC=O)C[C@H](C[C@H]2CC=CC(=O)O2)O1
InChIInChI=1S/C13H18O5/c1-9-16-11(5-6-14)8-12(17-9)7-10-3-2-4-13(15)18-10/h2,4,6,9-12H,3,5,7-8H2,1H3/t9-,10-,11-,12+/m1/s1
InChIKeyZCRQMSCMCBNIJQ-KKOKHZNYSA-N
MW254.28 g/mol
LogP1.36
Rot. Bonds4

About 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde

2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 134954844) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde
PubChem CID134954844
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde
SMILESC[C@@H]1O[C@H](CC=O)C[C@H](C[C@H]2CC=CC(=O)O2)O1
InChIInChI=1S/C13H18O5/c1-9-16-11(5-6-14)8-12(17-9)7-10-3-2-4-13(15)18-10/h2,4,6,9-12H,3,5,7-8H2,1H3/t9-,10-,11-,12+/m1/s1
InChIKeyZCRQMSCMCBNIJQ-KKOKHZNYSA-N
XLogP1.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2R,4R,6R)-6-[(2S,6S)-2,6-dihydroxy-4-oxohenicosyl]-2-methyl-1,3-dioxan-4-yl]methyl]-2,3-dihydropyran-6-one
CID 134954900
[4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate
CID 10634672
ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]dec-2-enoate
CID 53782050
ethyl 2-[3-[(2R)-oxan-2-yl]oxypentyl]hexadec-2-enoate
CID 54187846
1-(4',5-dioxospiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
CID 57626500
ethyl 4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutanoate
CID 10800921
[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate
CID 11405002
ethyl (E,5S,7R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-11-oxoundec-2-enoate
CID 24812898
methyl (E,5S,9R)-9-acetyloxy-5-(oxan-2-yloxy)hexadec-6-enoate
CID 46210270

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde (CID 134954844) is 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde is C[C@@H]1O[C@H](CC=O)C[C@H](C[C@H]2CC=CC(=O)O2)O1.
What is the InChIKey of 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is ZCRQMSCMCBNIJQ-KKOKHZNYSA-N. The full InChI is InChI=1S/C13H18O5/c1-9-16-11(5-6-14)8-12(17-9)7-10-3-2-4-13(15)18-10/h2,4,6,9-12H,3,5,7-8H2,1H3/t9-,10-,11-,12+/m1/s1.
What are the key properties of 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde?
2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 254.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 134954844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).