sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C12H16NNaO6 — CID 71558959

IUPACsodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCC(=O)N[C@@H]1C(O)=CC(C(=O)[O-])[C@H]2OC(C)(C)O[C@@H]12.[Na+]
InChIInChI=1S/C12H17NO6.Na/c1-5(14)13-8-7(15)4-6(11(16)17)9-10(8)19-12(2,3)18-9;/h4,6,8-10,15H,1-3H3,(H,13,14)(H,16,17);/q;+1/p-1/t6?,8-,9-,10+;/m1./s1
InChIKeyCVFBEESAZVFILK-FPIDVOHLSA-M
MW293.25 g/mol
LogP-4.16
Rot. Bonds2

About sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 71558959) has the molecular formula C12H16NNaO6 and a molecular weight of 293.25 g/mol. Its IUPAC name is sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namesodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID71558959
Molecular FormulaC12H16NNaO6
Molecular Weight293.25 g/mol
Exact Mass293.09
IUPAC Namesodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCC(=O)N[C@@H]1C(O)=CC(C(=O)[O-])[C@H]2OC(C)(C)O[C@@H]12.[Na+]
InChIInChI=1S/C12H17NO6.Na/c1-5(14)13-8-7(15)4-6(11(16)17)9-10(8)19-12(2,3)18-9;/h4,6,8-10,15H,1-3H3,(H,13,14)(H,16,17);/q;+1/p-1/t6?,8-,9-,10+;/m1./s1
InChIKeyCVFBEESAZVFILK-FPIDVOHLSA-M
XLogP-4.16
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 5-4.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate with MolForge

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Related Compounds

ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 87263067
(3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
CID 71558958
N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide
CID 121233013
N-[(1R,2S,3S,4S,5R,7S)-2,3,4-trihydroxy-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]acetamide
CID 100960653
(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid
CID 10801967
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 10824175
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
[(6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methyl carbonate
CID 130245409
N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide
CID 11199281

Frequently Asked Questions

What is the IUPAC name of sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 71558959) is sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is CC(=O)N[C@@H]1C(O)=CC(C(=O)[O-])[C@H]2OC(C)(C)O[C@@H]12.[Na+].
What is the InChIKey of sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is CVFBEESAZVFILK-FPIDVOHLSA-M. The full InChI is InChI=1S/C12H17NO6.Na/c1-5(14)13-8-7(15)4-6(11(16)17)9-10(8)19-12(2,3)18-9;/h4,6,8-10,15H,1-3H3,(H,13,14)(H,16,17);/q;+1/p-1/t6?,8-,9-,10+;/m1./s1.
What are the key properties of sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 293.25 g/mol, XLogP of -4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3aR,7S,7aS)-7-acetamido-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 71558959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).