methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate

C9H14O6 — CID 54268530

IUPACmethyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)12-3)13-8(11)6(4)15-9/h4-6,8,11H,1-3H3/t4-,5+,6-,8-/m1/s1
InChIKeyRIMIPHVLSVGYPI-BYPJNBLXSA-N
MW218.20 g/mol
LogP-0.60
Rot. Bonds1

About methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate

methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate (PubChem CID 54268530) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
PubChem CID54268530
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)12-3)13-8(11)6(4)15-9/h4-6,8,11H,1-3H3/t4-,5+,6-,8-/m1/s1
InChIKeyRIMIPHVLSVGYPI-BYPJNBLXSA-N
XLogP-0.60
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate?
The IUPAC name of methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate (CID 54268530) is methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate is COC(=O)[C@H]1O[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate?
The InChIKey is RIMIPHVLSVGYPI-BYPJNBLXSA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)12-3)13-8(11)6(4)15-9/h4-6,8,11H,1-3H3/t4-,5+,6-,8-/m1/s1.
What are the key properties of methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate?
methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate has a molecular weight of 218.20 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6S,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 54268530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).