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

C11H18O6 — CID 10868575

IUPACmethyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H18O6/c1-11(2)16-9-6(4-8(13)14-3)15-7(5-12)10(9)17-11/h6-7,9-10,12H,4-5H2,1-3H3/t6-,7-,9+,10-/m1/s1
InChIKeyZGJOCLHQJXNUJE-GTDKDYCYSA-N
MW246.26 g/mol
LogP-0.17
Rot. Bonds3

About 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

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 (PubChem CID 10868575) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID10868575
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H18O6/c1-11(2)16-9-6(4-8(13)14-3)15-7(5-12)10(9)17-11/h6-7,9-10,12H,4-5H2,1-3H3/t6-,7-,9+,10-/m1/s1
InChIKeyZGJOCLHQJXNUJE-GTDKDYCYSA-N
XLogP-0.17
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 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?
The InChIKey is ZGJOCLHQJXNUJE-GTDKDYCYSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(2)16-9-6(4-8(13)14-3)15-7(5-12)10(9)17-11/h6-7,9-10,12H,4-5H2,1-3H3/t6-,7-,9+,10-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 246.26 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10868575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).