methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate

C10H16O5 — CID 22952272

IUPACmethyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
SMILESCOC(=O)CC1(O)CC(O)CC2OC21C
InChIInChI=1S/C10H16O5/c1-9-7(15-9)3-6(11)4-10(9,13)5-8(12)14-2/h6-7,11,13H,3-5H2,1-2H3
InChIKeyVUOZWKWXTLCKKH-UHFFFAOYSA-N
MW216.23 g/mol
LogP-0.41
Rot. Bonds2

About methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate

methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate (PubChem CID 22952272) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
PubChem CID22952272
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
SMILESCOC(=O)CC1(O)CC(O)CC2OC21C
InChIInChI=1S/C10H16O5/c1-9-7(15-9)3-6(11)4-10(9,13)5-8(12)14-2/h6-7,11,13H,3-5H2,1-2H3
InChIKeyVUOZWKWXTLCKKH-UHFFFAOYSA-N
XLogP-0.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1R,2R)-2-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 158634371
methyl 2-(5-hydroxy-2-methyl-1,3-dioxan-2-yl)acetate
CID 130129881
methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate
CID 163028504
2-(2-methoxy-2-oxoethyl)oxirane-2-carboxylic acid
CID 74432253
methyl 2-[(2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-5-methyloxolan-2-yl]acetate
CID 70795420
methyl 2-[(2S,3R,5S)-5-formyl-2,3-dimethyloxolan-2-yl]acetate
CID 10536024
methyl 2-[(1R,5R,6R)-6-methyl-6-bicyclo[3.2.0]heptanyl]acetate
CID 67558569
methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
CID 98469645
methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate
CID 143088707
methyl (4R,5R)-4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)-4,5-dimethyl-1,3-dioxolane-2-carboxylate
CID 10924286
methyl 2-[6-(2-methoxy-2-oxoethyl)-3-tetracyclo[4.2.0.02,5.03,8]octanyl]acetate
CID 71193848
methyl 2-[(3aS,4R,6S,6aR)-6-(hydroxymethyl)-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 101228474

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
The IUPAC name of methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate (CID 22952272) is methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate.
What is the SMILES notation for methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
The canonical SMILES for methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate is COC(=O)CC1(O)CC(O)CC2OC21C.
What is the InChIKey of methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
The InChIKey is VUOZWKWXTLCKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-9-7(15-9)3-6(11)4-10(9,13)5-8(12)14-2/h6-7,11,13H,3-5H2,1-2H3.
What are the key properties of methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate?
methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate has a molecular weight of 216.23 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate is sourced from PubChem (CID 22952272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).