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

C9H12O5 — CID 10821882

IUPACmethyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C9H12O5/c1-9(2)13-6-4-5(7(10)11-3)12-8(6)14-9/h4,6,8H,1-3H3/t6-,8-/m1/s1
InChIKeyWGDAOBMJWZBDIB-HTRCEHHLSA-N
MW200.19 g/mol
LogP0.55
Rot. Bonds1

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

methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate (PubChem CID 10821882) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
PubChem CID10821882
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C9H12O5/c1-9(2)13-6-4-5(7(10)11-3)12-8(6)14-9/h4,6,8H,1-3H3/t6-,8-/m1/s1
InChIKeyWGDAOBMJWZBDIB-HTRCEHHLSA-N
XLogP0.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[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,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The IUPAC name of methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate (CID 10821882) is methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate is COC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The InChIKey is WGDAOBMJWZBDIB-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(2)13-6-4-5(7(10)11-3)12-8(6)14-9/h4,6,8H,1-3H3/t6-,8-/m1/s1.
What are the key properties of methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate has a molecular weight of 200.19 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 10821882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).