methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate

C11H18O5 — CID 57408605

IUPACmethyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@@](C=O)(C(C)C)OO1
InChIInChI=1S/C11H18O5/c1-8(2)11(7-12)6-5-10(3,15-16-11)9(13)14-4/h7-8H,5-6H2,1-4H3/t10-,11+/m0/s1
InChIKeyZAFNHKZCSKXVRO-WDEREUQCSA-N
MW230.26 g/mol
LogP1.25
Rot. Bonds3

About methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate

methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate (PubChem CID 57408605) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate
PubChem CID57408605
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@@](C=O)(C(C)C)OO1
InChIInChI=1S/C11H18O5/c1-8(2)11(7-12)6-5-10(3,15-16-11)9(13)14-4/h7-8H,5-6H2,1-4H3/t10-,11+/m0/s1
InChIKeyZAFNHKZCSKXVRO-WDEREUQCSA-N
XLogP1.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
butyl 2-[(6S)-6-formyl-2,2-dimethyloxan-4-yl]acetate
CID 89224188
Methyl 5-acetyloxy-3,4,6-trimethyloxane-2-carboxylate
CID 91083782
ethyl (2R,3R)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate
CID 10613219
ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2,6,6-trimethyloxane-2-carboxylate
CID 10684639
methyl (2R,3R,5S)-2,3,5-trimethyl-5-(2-oxoethyl)oxolane-2-carboxylate
CID 15545519
methyl (3S,6S)-6-formyl-6-methyl-3-propan-2-yldioxane-3-carboxylate
CID 57408723
Methyl 2-hydroxy-3-methyl-2-(2-propyloxan-4-yl)butanoate
CID 79298356
Methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate
CID 79298574
Ethyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxybutanoate
CID 79298690
Methyl 2-(2-ethyloxan-4-yl)-2-hydroxy-3-methylbutanoate
CID 79299103

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate?
The IUPAC name of methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate (CID 57408605) is methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate.
What is the SMILES notation for methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate?
The canonical SMILES for methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate is COC(=O)[C@]1(C)CC[C@@](C=O)(C(C)C)OO1.
What is the InChIKey of methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate?
The InChIKey is ZAFNHKZCSKXVRO-WDEREUQCSA-N. The full InChI is InChI=1S/C11H18O5/c1-8(2)11(7-12)6-5-10(3,15-16-11)9(13)14-4/h7-8H,5-6H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate?
methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-6-formyl-3-methyl-6-propan-2-yldioxane-3-carboxylate is sourced from PubChem (CID 57408605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).