methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate

C18H23NO7S — CID 132575909

IUPACmethyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-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]2NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO7S/c1-11-5-7-12(8-6-11)27(22,23)19-15-13(20)9-10-14-18(15,16(21)24-4)26-17(2,3)25-14/h5-10,13-15,19-20H,1-4H3/t13-,14-,15-,18-/m1/s1
InChIKeyAKCAETNJZGLDQP-ATNYBXOESA-N
MW397.45 g/mol
LogP0.64
Rot. Bonds4

About methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate

methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate (PubChem CID 132575909) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate
PubChem CID132575909
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Namemethyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-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]2NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO7S/c1-11-5-7-12(8-6-11)27(22,23)19-15-13(20)9-10-14-18(15,16(21)24-4)26-17(2,3)25-14/h5-10,13-15,19-20H,1-4H3/t13-,14-,15-,18-/m1/s1
InChIKeyAKCAETNJZGLDQP-ATNYBXOESA-N
XLogP0.64
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate with MolForge

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Related Compounds

methyl 6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-5,6-dihydro-3aH-furo[2,3-d][1,3]dioxole-6a-carboxylate
CID 593175
tert-butyl N-[(3aR,4S,5R,6S)-4-[(1S)-1-hydroxyethyl]-2,2,3a-trimethyl-5-[(4-methylphenyl)sulfonylamino]-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 132561505
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methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
methyl (2R,3S)-3-(diethoxymethyl)-2-(4-methylphenyl)sulfonyloxirane-2-carboxylate
CID 11428310
3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66248133
[(1R,2S,3S,4S,5R,7S)-3,4-diacetyloxy-5-methyl-7-[(4-methylphenyl)sulfonylamino]-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 100960659
[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
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methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate
CID 102299763
N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
CID 11775377
1-(4-methylphenyl)sulfonyl-3-[[5-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]furan-2-yl]methyl]urea
CID 19387723
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CID 15666491

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
The IUPAC name of methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate (CID 132575909) is methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
The canonical SMILES for methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-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]2NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
The InChIKey is AKCAETNJZGLDQP-ATNYBXOESA-N. The full InChI is InChI=1S/C18H23NO7S/c1-11-5-7-12(8-6-11)27(22,23)19-15-13(20)9-10-14-18(15,16(21)24-4)26-17(2,3)25-14/h5-10,13-15,19-20H,1-4H3/t13-,14-,15-,18-/m1/s1.
What are the key properties of methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate?
methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5R,7aR)-5-hydroxy-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,7a-dihydro-4H-1,3-benzodioxole-3a-carboxylate is sourced from PubChem (CID 132575909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).