methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

C11H18O6 — CID 22081804

IUPACmethyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1(O)CC(O)C2OC(C)(C)OC2C1
InChIInChI=1S/C11H18O6/c1-10(2)16-7-5-11(14,9(13)15-3)4-6(12)8(7)17-10/h6-8,12,14H,4-5H2,1-3H3
InChIKeyIBPKDWZYGYVADJ-UHFFFAOYSA-N
MW246.26 g/mol
LogP-0.43
Rot. Bonds1

About methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 22081804) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID22081804
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1(O)CC(O)C2OC(C)(C)OC2C1
InChIInChI=1S/C11H18O6/c1-10(2)16-7-5-11(14,9(13)15-3)4-6(12)8(7)17-10/h6-8,12,14H,4-5H2,1-3H3
InChIKeyIBPKDWZYGYVADJ-UHFFFAOYSA-N
XLogP-0.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate with MolForge

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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
Lactinolide
CID 14336593
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

Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 22081804) is methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)C1(O)CC(O)C2OC(C)(C)OC2C1.
What is the InChIKey of methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is IBPKDWZYGYVADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-10(2)16-7-5-11(14,9(13)15-3)4-6(12)8(7)17-10/h6-8,12,14H,4-5H2,1-3H3.
What are the key properties of methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 246.26 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 22081804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).