3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal

C13H24O5 — CID 87287016

IUPAC3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
SMILESCOCO[C@H]1[C@@H](C)[C@H](CCC=O)O[C@@H](OC)[C@@H]1C
InChIInChI=1S/C13H24O5/c1-9-11(6-5-7-14)18-13(16-4)10(2)12(9)17-8-15-3/h7,9-13H,5-6,8H2,1-4H3/t9-,10+,11-,12-,13+/m0/s1
InChIKeyDFLGQBPCFPTPAU-FPYNETTCSA-N
MW260.33 g/mol
LogP1.60
Rot. Bonds7

About 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal

3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal (PubChem CID 87287016) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
PubChem CID87287016
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
SMILESCOCO[C@H]1[C@@H](C)[C@H](CCC=O)O[C@@H](OC)[C@@H]1C
InChIInChI=1S/C13H24O5/c1-9-11(6-5-7-14)18-13(16-4)10(2)12(9)17-8-15-3/h7,9-13H,5-6,8H2,1-4H3/t9-,10+,11-,12-,13+/m0/s1
InChIKeyDFLGQBPCFPTPAU-FPYNETTCSA-N
XLogP1.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal with MolForge

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Related Compounds

(2S,4S,6R,8S)-2,4,6,8-tetramethyl-9-(oxan-2-yloxy)nonanal
CID 11208755
(2R)-2-[(2S)-3,5-dimethyl-6-propan-2-yloxyoxan-2-yl]propanal
CID 134854754
[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)
CID 134895920
(4S,5S)-4-methyl-5-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxolan-2-one
CID 134938288
2-[3-(Oxan-2-yloxy)propyl]-5-oxohexanal
CID 10491306
3-[(2S,3R,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
CID 11821346
Methyl (+)-2,4-dimethyl-3-tetrahydropyranyloxy-1-heptanoate
CID 14280461
Methyl 7-[3-formyl-4-(oxan-2-yloxy)oxolan-2-yl]heptanoate
CID 20353470
3-[6-Methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
CID 21923417
3-Methyl-8-(tetrahydropyran-2-yloxy)octanoic acid sec-butyl ester
CID 54310758
(4R)-4-methyl-12-(tetrahydro-2H-pyran-2-yloxy)dodecanal
CID 86717738
6-[2-(2-Hydroxypropan-2-yloxy)-7,9-dimethylundecyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 123291310

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal?
The IUPAC name of 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal (CID 87287016) is 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal?
The canonical SMILES for 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal is COCO[C@H]1[C@@H](C)[C@H](CCC=O)O[C@@H](OC)[C@@H]1C.
What is the InChIKey of 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal?
The InChIKey is DFLGQBPCFPTPAU-FPYNETTCSA-N. The full InChI is InChI=1S/C13H24O5/c1-9-11(6-5-7-14)18-13(16-4)10(2)12(9)17-8-15-3/h7,9-13H,5-6,8H2,1-4H3/t9-,10+,11-,12-,13+/m0/s1.
What are the key properties of 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal?
3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal has a molecular weight of 260.33 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal is sourced from PubChem (CID 87287016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).