methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate

C13H18O6 — CID 54679881

IUPACmethyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate
SMILESCOC(=O)C1=C(O)C[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1
InChIInChI=1S/C13H18O6/c1-13(2)18-10-7-4-8(14)6(11(15)16-3)5-9(7)17-12(10)19-13/h7,9-10,12,14H,4-5H2,1-3H3/t7-,9-,10-,12-/m1/s1
InChIKeyVLKYZCFFYXDVDB-UGKPPGOTSA-N
MW270.28 g/mol
LogP1.26
Rot. Bonds1

About methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate

methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate (PubChem CID 54679881) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate
PubChem CID54679881
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate
SMILESCOC(=O)C1=C(O)C[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1
InChIInChI=1S/C13H18O6/c1-13(2)18-10-7-4-8(14)6(11(15)16-3)5-9(7)17-12(10)19-13/h7,9-10,12,14H,4-5H2,1-3H3/t7-,9-,10-,12-/m1/s1
InChIKeyVLKYZCFFYXDVDB-UGKPPGOTSA-N
XLogP1.26
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate with MolForge

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Related Compounds

Furo[3,2-b]furan-3,6-dicarboxylic acid, 3a,5,6,6a-tetrahydro-5-hydroxy-2,5-dimethyl-, diethyl ester
CID 540028
3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 140557402

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate?
The IUPAC name of methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate (CID 54679881) is methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate.
What is the SMILES notation for methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate?
The canonical SMILES for methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate is COC(=O)C1=C(O)C[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1.
What is the InChIKey of methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate?
The InChIKey is VLKYZCFFYXDVDB-UGKPPGOTSA-N. The full InChI is InChI=1S/C13H18O6/c1-13(2)18-10-7-4-8(14)6(11(15)16-3)5-9(7)17-12(10)19-13/h7,9-10,12,14H,4-5H2,1-3H3/t7-,9-,10-,12-/m1/s1.
What are the key properties of methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate?
methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate is sourced from PubChem (CID 54679881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).