[(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

C20H25NO10S — CID 100960659

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@H]2O[C@](C)(O[C@@H]2NS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H25NO10S/c1-10-6-8-14(9-7-10)32(25,26)21-19-17-15(27-11(2)22)16(28-12(3)23)18(29-13(4)24)20(5,30-17)31-19/h6-9,15-19,21H,1-5H3/t15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyPNHCSLWZHOVBKG-CFSBILQPSA-N
MW471.48 g/mol
LogP0.54
Rot. Bonds6

About [(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

[(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 (PubChem CID 100960659) has the molecular formula C20H25NO10S and a molecular weight of 471.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID100960659
Molecular FormulaC20H25NO10S
Molecular Weight471.48 g/mol
Exact Mass471.12
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@H]2O[C@](C)(O[C@@H]2NS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H25NO10S/c1-10-6-8-14(9-7-10)32(25,26)21-19-17-15(27-11(2)22)16(28-12(3)23)18(29-13(4)24)20(5,30-17)31-19/h6-9,15-19,21H,1-5H3/t15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyPNHCSLWZHOVBKG-CFSBILQPSA-N
XLogP0.54
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(3aS,4R,5S,7aS)-5-[[(3aS,4R,5S,7aS)-7-bromo-2,2-dimethyl-4-[(4-methylphenyl)sulfonylamino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]amino]-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 101199948
[(3aR,5R,6S,6aR)-5-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102370544
[(1S,2R)-2-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclopentyl] acetate
CID 10688596
[1-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 22678928
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-azido-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 175549158
3-methyl-4-[(4-methylphenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66248133
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
CID 172923930
[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate
CID 67698448
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
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] prop-2-enoate
CID 139224223
[(5S,6S,7R,8R)-6-acetyloxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
CID 11167026

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@H]2O[C@](C)(O[C@@H]2NS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is PNHCSLWZHOVBKG-CFSBILQPSA-N. The full InChI is InChI=1S/C20H25NO10S/c1-10-6-8-14(9-7-10)32(25,26)21-19-17-15(27-11(2)22)16(28-12(3)23)18(29-13(4)24)20(5,30-17)31-19/h6-9,15-19,21H,1-5H3/t15-,16-,17+,18-,19-,20+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 471.48 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 100960659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).