2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione

C49H50N2O9S — CID 70224009

IUPAC2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCOC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)O1
InChIInChI=1S/C49H50N2O9S/c52-47-42-24-11-12-25-43(42)48(53)50(47)28-15-4-16-29-56-35-39-31-45(58-33-36-17-5-1-6-18-36)46(59-34-37-19-7-2-8-20-37)49(60-39)57-30-27-38-32-51(44-26-14-13-23-41(38)44)61(54,55)40-21-9-3-10-22-40/h1-3,5-14,17-26,32,39,45-46,49H,4,15-16,27-31,33-35H2/t39-,45-,46+,49-/m0/s1
InChIKeyLWSFOCYEERGAAE-QWHAZYITSA-N
MW843.01 g/mol
LogP8.21
Rot. Bonds20

About 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione

2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione (PubChem CID 70224009) has the molecular formula C49H50N2O9S and a molecular weight of 843.01 g/mol. Its IUPAC name is 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione
PubChem CID70224009
Molecular FormulaC49H50N2O9S
Molecular Weight843.01 g/mol
Exact Mass842.32
IUPAC Name2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCOC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)O1
InChIInChI=1S/C49H50N2O9S/c52-47-42-24-11-12-25-43(42)48(53)50(47)28-15-4-16-29-56-35-39-31-45(58-33-36-17-5-1-6-18-36)46(59-34-37-19-7-2-8-20-37)49(60-39)57-30-27-38-32-51(44-26-14-13-23-41(38)44)61(54,55)40-21-9-3-10-22-40/h1-3,5-14,17-26,32,39,45-46,49H,4,15-16,27-31,33-35H2/t39-,45-,46+,49-/m0/s1
InChIKeyLWSFOCYEERGAAE-QWHAZYITSA-N
XLogP8.21
TPSA122.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.01
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 10941827
[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 70223996
(2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10818871
5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 11115529
3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole
CID 10819261
[(2S,3S,4R,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,4-bis(phenylmethoxy)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol
CID 10629152
3-[2-[(2R,3R,5S,6R)-6-(5-azidopentoxymethyl)-3-[[1-[(4-methoxyphenyl)-diphenylmethyl]imidazol-4-yl]methoxy]-5-phenylmethoxyoxan-2-yl]oxyethyl]-1-(benzenesulfonyl)indole
CID 10510203
[(2R,3R,5R,6R)-3,5-diacetyloxy-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]oxan-2-yl]methyl acetate
CID 67746700
2-[(2S,3R,4S,6S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl-trimethylsilane
CID 67584239
2-[5-[(1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxypentyl]isoindole-1,3-dione
CID 67662095
(2S,3S,4S,6S)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11037694
(2S,3R,4S,6S)-2-methoxy-6-(methoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 70223626

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione (CID 70224009) is 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCOC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)O1.
What is the InChIKey of 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione?
The InChIKey is LWSFOCYEERGAAE-QWHAZYITSA-N. The full InChI is InChI=1S/C49H50N2O9S/c52-47-42-24-11-12-25-43(42)48(53)50(47)28-15-4-16-29-56-35-39-31-45(58-33-36-17-5-1-6-18-36)46(59-34-37-19-7-2-8-20-37)49(60-39)57-30-27-38-32-51(44-26-14-13-23-41(38)44)61(54,55)40-21-9-3-10-22-40/h1-3,5-14,17-26,32,39,45-46,49H,4,15-16,27-31,33-35H2/t39-,45-,46+,49-/m0/s1.
What are the key properties of 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione?
2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione has a molecular weight of 843.01 g/mol, XLogP of 8.21, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 70224009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).