methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C11H16O5 — CID 11128044

IUPACmethyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)C1
InChIInChI=1S/C11H16O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h5,7-9,12H,4H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyBPQMQIJLKGETOF-HRDYMLBCSA-N
MW228.24 g/mol
LogP0.37
Rot. Bonds1

About methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 11128044) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID11128044
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)C1
InChIInChI=1S/C11H16O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h5,7-9,12H,4H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyBPQMQIJLKGETOF-HRDYMLBCSA-N
XLogP0.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Acetogenins
CID 393472
2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-one
CID 357928
Howiicin F
CID 15011271
Muricatetrocin C
CID 72813674
Annopentocin A
CID 5319155
Annopentocin B
CID 5319163
2(5H)-Furanone, 3-[2,13-dihydroxy-9-oxo-13-[tetrahydro-5-(1-hydroxytridecyl)-2-furanyl]tridecyl]-5-methyl-
CID 78385440
Plagionicin C
CID 44583894
Muricin J
CID 86298571
Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 9991354
(+)-5-Methyl-3-[2,6,8,10,13-pentahydroxy-13-[tetrahydro-5-(1-hydroxytridecyl)-2-furanyl]tridecyl]-2(5H)-furanone
CID 10054746

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 11128044) is methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)C1.
What is the InChIKey of methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is BPQMQIJLKGETOF-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h5,7-9,12H,4H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7R,7aR)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11128044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).