methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

C11H18O6 — CID 122606313

IUPACmethyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)CC1[C@@H](OC)O[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H18O6/c1-11(2)16-8-6(5-7(12)13-3)9(14-4)15-10(8)17-11/h6,8-10H,5H2,1-4H3/t6?,8-,9+,10-/m1/s1
InChIKeyQBNPICIZUMUMRB-HJMCRLAHSA-N
MW246.26 g/mol
LogP0.65
Rot. Bonds3

About methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 122606313) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID122606313
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)CC1[C@@H](OC)O[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H18O6/c1-11(2)16-8-6(5-7(12)13-3)9(14-4)15-10(8)17-11/h6,8-10H,5H2,1-4H3/t6?,8-,9+,10-/m1/s1
InChIKeyQBNPICIZUMUMRB-HJMCRLAHSA-N
XLogP0.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-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,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 122606313) is methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is COC(=O)CC1[C@@H](OC)O[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is QBNPICIZUMUMRB-HJMCRLAHSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(2)16-8-6(5-7(12)13-3)9(14-4)15-10(8)17-11/h6,8-10H,5H2,1-4H3/t6?,8-,9+,10-/m1/s1.
What are the key properties of methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 246.26 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,5S,6aR)-5-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 122606313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).