[(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

C30H28F3NO8S2 — CID 25105481

IUPAC[(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
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](c3ccc4c(c3)OCO4)C3=C[C@H](OCc4ccccc4)[C@H](OS(=O)(=O)C(F)(F)F)C[C@@H]32)cc1
InChIInChI=1S/C30H28F3NO8S2/c1-19-7-10-22(11-8-19)43(35,36)34-16-24(21-9-12-26-27(13-21)41-18-40-26)23-14-28(39-17-20-5-3-2-4-6-20)29(15-25(23)34)42-44(37,38)30(31,32)33/h2-14,24-25,28-29H,15-18H2,1H3/t24-,25-,28-,29+/m0/s1
InChIKeyFYHADGALHMMMQG-YFVZOPNBSA-N
MW651.68 g/mol
LogP5.03
Rot. Bonds8

About [(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

[(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 (PubChem CID 25105481) has the molecular formula C30H28F3NO8S2 and a molecular weight of 651.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25105481
Molecular FormulaC30H28F3NO8S2
Molecular Weight651.68 g/mol
Exact Mass651.12
IUPAC Name[(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
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](c3ccc4c(c3)OCO4)C3=C[C@H](OCc4ccccc4)[C@H](OS(=O)(=O)C(F)(F)F)C[C@@H]32)cc1
InChIInChI=1S/C30H28F3NO8S2/c1-19-7-10-22(11-8-19)43(35,36)34-16-24(21-9-12-26-27(13-21)41-18-40-26)23-14-28(39-17-20-5-3-2-4-6-20)29(15-25(23)34)42-44(37,38)30(31,32)33/h2-14,24-25,28-29H,15-18H2,1H3/t24-,25-,28-,29+/m0/s1
InChIKeyFYHADGALHMMMQG-YFVZOPNBSA-N
XLogP5.03
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.68
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
(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)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155567319
(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
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
(4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one
CID 102467563
[(3aR,4R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4-(phenylmethoxycarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] trifluoromethanesulfonate
CID 87821884
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 139746707
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccc4c(c3)OCO4)C3=C[C@H](OCc4ccccc4)[C@H](OS(=O)(=O)C(F)(F)F)C[C@@H]32)cc1.
What is the InChIKey of [(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?
The InChIKey is FYHADGALHMMMQG-YFVZOPNBSA-N. The full InChI is InChI=1S/C30H28F3NO8S2/c1-19-7-10-22(11-8-19)43(35,36)34-16-24(21-9-12-26-27(13-21)41-18-40-26)23-14-28(39-17-20-5-3-2-4-6-20)29(15-25(23)34)42-44(37,38)30(31,32)33/h2-14,24-25,28-29H,15-18H2,1H3/t24-,25-,28-,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 651.68 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25105481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).