[(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate

C31H31NO7S — CID 25105526

IUPAC[(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(=C[C@@H]1OCc1ccccc1)[C@H](c1ccc3c(c1)OCO3)CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H31NO7S/c1-20-8-11-24(12-9-20)40(34,35)32-17-26(23-10-13-28-29(14-23)38-19-37-28)25-15-30(31(16-27(25)32)39-21(2)33)36-18-22-6-4-3-5-7-22/h3-15,26-27,30-31H,16-19H2,1-2H3/t26-,27-,30-,31-/m0/s1
InChIKeyIJCYPPJNYJTZQD-FXZOGHEHSA-N
MW561.66 g/mol
LogP4.73
Rot. Bonds7

About [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate

[(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate (PubChem CID 25105526) has the molecular formula C31H31NO7S and a molecular weight of 561.66 g/mol. Its IUPAC name is [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate
PubChem CID25105526
Molecular FormulaC31H31NO7S
Molecular Weight561.66 g/mol
Exact Mass561.18
IUPAC Name[(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(=C[C@@H]1OCc1ccccc1)[C@H](c1ccc3c(c1)OCO3)CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H31NO7S/c1-20-8-11-24(12-9-20)40(34,35)32-17-26(23-10-13-28-29(14-23)38-19-37-28)25-15-30(31(16-27(25)32)39-21(2)33)36-18-22-6-4-3-5-7-22/h3-15,26-27,30-31H,16-19H2,1-2H3/t26-,27-,30-,31-/m0/s1
InChIKeyIJCYPPJNYJTZQD-FXZOGHEHSA-N
XLogP4.73
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate with MolForge

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Related Compounds

[(3S,5S,6R,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] trifluoromethanesulfonate
CID 25105481
(3S,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,7a-hexahydroindol-5-ol
CID 57412658
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid
CID 155548893
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 155548596
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155567319
[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
CID 24783884
[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 10387460
methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate
CID 122368899
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 139746707
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 72829703

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate?
The IUPAC name of [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate (CID 25105526) is [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate.
What is the SMILES notation for [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate?
The canonical SMILES for [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate is CC(=O)O[C@H]1C[C@H]2C(=C[C@@H]1OCc1ccccc1)[C@H](c1ccc3c(c1)OCO3)CN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate?
The InChIKey is IJCYPPJNYJTZQD-FXZOGHEHSA-N. The full InChI is InChI=1S/C31H31NO7S/c1-20-8-11-24(12-9-20)40(34,35)32-17-26(23-10-13-28-29(14-23)38-19-37-28)25-15-30(31(16-27(25)32)39-21(2)33)36-18-22-6-4-3-5-7-22/h3-15,26-27,30-31H,16-19H2,1-2H3/t26-,27-,30-,31-/m0/s1.
What are the key properties of [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate?
[(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate has a molecular weight of 561.66 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate is sourced from PubChem (CID 25105526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).