methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

C13H20O7 — CID 59076489

IUPACmethyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C13H20O7/c1-7(14)18-8-5-13(16,11(15)17-4)6-9-10(8)20-12(2,3)19-9/h8-10,16H,5-6H2,1-4H3/t8-,9-,10+,13-/m1/s1
InChIKeyWCQSTKKDIODLLS-ORXSELOVSA-N
MW288.30 g/mol
LogP0.14
Rot. Bonds2

About methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 59076489) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID59076489
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namemethyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C13H20O7/c1-7(14)18-8-5-13(16,11(15)17-4)6-9-10(8)20-12(2,3)19-9/h8-10,16H,5-6H2,1-4H3/t8-,9-,10+,13-/m1/s1
InChIKeyWCQSTKKDIODLLS-ORXSELOVSA-N
XLogP0.14
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-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

Ethyl 8-hydroxy-1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 14913070
Methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate
CID 10932637
Quinic acid tetraacetate
CID 11473864
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo(3.2.1)octan-7-one
CID 10125106
Methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 14314247
Quinide
CID 101711082
Quinic acid bisacetonide
CID 46230252
1,3,4-Trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 288574
(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
CID 10106341
(3aR,4R,7S,8aR)-Tetrahydro-7-hydroxy-2,2-dimethyl-4,7-methano-1,3-dioxolo[4,5-c]oxepin-6(4H)-one
CID 10176735
Methyl (3aR,5R,7R,7aS)-hexahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 165341664
Methyl 4,7-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 322791

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 59076489) is methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)[C@@]1(O)C[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is WCQSTKKDIODLLS-ORXSELOVSA-N. The full InChI is InChI=1S/C13H20O7/c1-7(14)18-8-5-13(16,11(15)17-4)6-9-10(8)20-12(2,3)19-9/h8-10,16H,5-6H2,1-4H3/t8-,9-,10+,13-/m1/s1.
What are the key properties of methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 59076489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).