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

C13H22O7 — CID 101228474

IUPACmethyl 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
SMILESCOC(=O)C[C@@]1(OC)O[C@@](C)(CO)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H22O7/c1-11(2)18-9-10(19-11)13(17-5,6-8(15)16-4)20-12(9,3)7-14/h9-10,14H,6-7H2,1-5H3/t9-,10+,12+,13-/m1/s1
InChIKeyJEIKEUALYXYRRZ-RSLMWUCJSA-N
MW290.31 g/mol
LogP0.19
Rot. Bonds4

About 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

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 (PubChem CID 101228474) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID101228474
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@@]1(OC)O[C@@](C)(CO)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H22O7/c1-11(2)18-9-10(19-11)13(17-5,6-8(15)16-4)20-12(9,3)7-14/h9-10,14H,6-7H2,1-5H3/t9-,10+,12+,13-/m1/s1
InChIKeyJEIKEUALYXYRRZ-RSLMWUCJSA-N
XLogP0.19
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[(3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]ethanol
CID 10883341
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-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
methyl (4R,5R)-4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)-4,5-dimethyl-1,3-dioxolane-2-carboxylate
CID 10924286
methyl 2-(2,5-dimethyl-1,3-dioxan-2-yl)acetate
CID 143088707
methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 76718826
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
methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
CID 22952272
methyl 2-[(3aR,4R,6S,6aR)-4-(benzylamino)-6-[(1R)-1-methoxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 101200381
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@]1(OC)O[C@@](C)(CO)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is JEIKEUALYXYRRZ-RSLMWUCJSA-N. The full InChI is InChI=1S/C13H22O7/c1-11(2)18-9-10(19-11)13(17-5,6-8(15)16-4)20-12(9,3)7-14/h9-10,14H,6-7H2,1-5H3/t9-,10+,12+,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 290.31 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101228474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).