methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate

C9H14O5 — CID 10965567

IUPACmethyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C9H14O5/c1-9(2)13-6-4-5(7(10)11-3)12-8(6)14-9/h5-6,8H,4H2,1-3H3/t5-,6-,8-/m1/s1
InChIKeyZWEPQRRHDMLYIE-ATRFCDNQSA-N
MW202.21 g/mol
LogP0.43
Rot. Bonds1

About methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate

methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate (PubChem CID 10965567) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
PubChem CID10965567
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namemethyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C9H14O5/c1-9(2)13-6-4-5(7(10)11-3)12-8(6)14-9/h5-6,8H,4H2,1-3H3/t5-,6-,8-/m1/s1
InChIKeyZWEPQRRHDMLYIE-ATRFCDNQSA-N
XLogP0.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate (CID 10965567) is methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate is COC(=O)[C@H]1C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The InChIKey is ZWEPQRRHDMLYIE-ATRFCDNQSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)13-6-4-5(7(10)11-3)12-8(6)14-9/h5-6,8H,4H2,1-3H3/t5-,6-,8-/m1/s1.
What are the key properties of methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate has a molecular weight of 202.21 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 10965567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).