methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate

C10H16O4 — CID 10536024

IUPACmethyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C)O[C@H](C=O)C[C@H]1C
InChIInChI=1S/C10H16O4/c1-7-4-8(6-11)14-10(7,2)5-9(12)13-3/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1
InChIKeyZGBBQEFKMJFJTM-WEDXCCLWSA-N
MW200.23 g/mol
LogP0.93
Rot. Bonds3

About methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate

methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate (PubChem CID 10536024) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate
PubChem CID10536024
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C)O[C@H](C=O)C[C@H]1C
InChIInChI=1S/C10H16O4/c1-7-4-8(6-11)14-10(7,2)5-9(12)13-3/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1
InChIKeyZGBBQEFKMJFJTM-WEDXCCLWSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate
CID 134474645
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate
CID 143088707
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
methyl 1-(2-methoxy-2-oxoethyl)-2-methylcyclopropane-1-carboxylate
CID 102304411
methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 158634371
propan-2-yl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 86623179
methyl 2-[(2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-5-methyloxolan-2-yl]acetate
CID 70795420
(2R)-2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetic acid
CID 88908738
methyl 2-(5-hydroxy-2-methyl-1,3-dioxan-2-yl)acetate
CID 130129881
methyl 2-[6-(2-methoxy-2-oxoethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]acetate
CID 71193848

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate (CID 10536024) is methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate is COC(=O)C[C@]1(C)O[C@H](C=O)C[C@H]1C.
What is the InChIKey of methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate?
The InChIKey is ZGBBQEFKMJFJTM-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H16O4/c1-7-4-8(6-11)14-10(7,2)5-9(12)13-3/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate?
methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate has a molecular weight of 200.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate is sourced from PubChem (CID 10536024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).