methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate

C11H16O6 — CID 11276593

IUPACmethyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C=C[C@@H](O)[C@H]2O
InChIInChI=1S/C11H16O6/c1-10(2)16-7-5-4-6(12)8(13)11(7,17-10)9(14)15-3/h4-8,12-13H,1-3H3/t6-,7-,8-,11-/m1/s1
InChIKeyUEGVYVSMPNXDPC-KCGFPETGSA-N
MW244.24 g/mol
LogP-0.66
Rot. Bonds1

About methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate

methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate (PubChem CID 11276593) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
PubChem CID11276593
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
SMILESCOC(=O)[C@@]12OC(C)(C)O[C@@H]1C=C[C@@H](O)[C@H]2O
InChIInChI=1S/C11H16O6/c1-10(2)16-7-5-4-6(12)8(13)11(7,17-10)9(14)15-3/h4-8,12-13H,1-3H3/t6-,7-,8-,11-/m1/s1
InChIKeyUEGVYVSMPNXDPC-KCGFPETGSA-N
XLogP-0.66
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate with MolForge

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Related Compounds

(-)-Idesolide
CID 45142131
dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
CID 11186847
(5R,8R,9R)-8,9-dihydroxy-2,2-dimethyl-1,3-dioxaspiro[4.5]dec-6-en-4-one
CID 46230254
ethyl (3aS,5R,7aR)-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 21577187
1,2-Diacetyloxycyclohex-3-ene-1-carboxylic acid
CID 85989660
dimethyl (2S,3S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 101416567
dimethyl (2S,3S)-7-hydroxy-1,4-dioxaspiro[4.5]dec-8-ene-2,3-dicarboxylate
CID 101416570
(Rac)-dimethyl 2,3-dihydroxy-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 129884333
dimethyl (2S,3S,8S)-8-hydroxy-1,4-dioxaspiro[4.5]dec-6-ene-2,3-dicarboxylate
CID 134857868
(6R,7S)-6,7-dihydroxy-7-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 134943674
ethyl (3aS,5S,7aR)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 101734785
ethyl (3aR,5R,7aS)-6-bromo-4,4-difluoro-5-hydroxy-2-oxo-5,7a-dihydro-1,3-benzodioxole-3a-carboxylate
CID 139180257

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate (CID 11276593) is methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate is COC(=O)[C@@]12OC(C)(C)O[C@@H]1C=C[C@@H](O)[C@H]2O.
What is the InChIKey of methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
The InChIKey is UEGVYVSMPNXDPC-KCGFPETGSA-N. The full InChI is InChI=1S/C11H16O6/c1-10(2)16-7-5-4-6(12)8(13)11(7,17-10)9(14)15-3/h4-8,12-13H,1-3H3/t6-,7-,8-,11-/m1/s1.
What are the key properties of methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate has a molecular weight of 244.24 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5R,7aR)-4,5-dihydroxy-2,2-dimethyl-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 11276593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).