[(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate

C52H50N4O15 — CID 91434231

IUPAC[(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCCCN2C(=O)c3ccccc3C2=O)[C@@H](OCCCN2C(=O)c3ccccc3C2=O)[C@H](OCCCN2C(=O)c3ccccc3C2=O)[C@H]1OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C52H50N4O15/c1-31(57)70-52-43(69-29-13-25-56-50(64)38-20-8-9-21-39(38)51(56)65)42(68-28-12-24-55-48(62)36-18-6-7-19-37(36)49(55)63)41(67-27-11-23-54-46(60)34-16-4-5-17-35(34)47(54)61)40(71-52)30-66-26-10-22-53-44(58)32-14-2-3-15-33(32)45(53)59/h2-9,14-21,40-43,52H,10-13,22-30H2,1H3/t40-,41-,42+,43-,52?/m1/s1
InChIKeySONSEPHBQJUYKZ-PIMKJETISA-N
MW970.98 g/mol
LogP4.19
Rot. Bonds22

About [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate

[(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate (PubChem CID 91434231) has the molecular formula C52H50N4O15 and a molecular weight of 970.98 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate
PubChem CID91434231
Molecular FormulaC52H50N4O15
Molecular Weight970.98 g/mol
Exact Mass970.33
IUPAC Name[(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@H](COCCCN2C(=O)c3ccccc3C2=O)[C@@H](OCCCN2C(=O)c3ccccc3C2=O)[C@H](OCCCN2C(=O)c3ccccc3C2=O)[C@H]1OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C52H50N4O15/c1-31(57)70-52-43(69-29-13-25-56-50(64)38-20-8-9-21-39(38)51(56)65)42(68-28-12-24-55-48(62)36-18-6-7-19-37(36)49(55)63)41(67-27-11-23-54-46(60)34-16-4-5-17-35(34)47(54)61)40(71-52)30-66-26-10-22-53-44(58)32-14-2-3-15-33(32)45(53)59/h2-9,14-21,40-43,52H,10-13,22-30H2,1H3/t40-,41-,42+,43-,52?/m1/s1
InChIKeySONSEPHBQJUYKZ-PIMKJETISA-N
XLogP4.19
TPSA221.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.98
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate
CID 124760776
[(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate
CID 54408560
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate
CID 139611922
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate
CID 125320518
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 101081144
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102119740

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate (CID 91434231) is [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate is CC(=O)OC1O[C@H](COCCCN2C(=O)c3ccccc3C2=O)[C@@H](OCCCN2C(=O)c3ccccc3C2=O)[C@H](OCCCN2C(=O)c3ccccc3C2=O)[C@H]1OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate?
The InChIKey is SONSEPHBQJUYKZ-PIMKJETISA-N. The full InChI is InChI=1S/C52H50N4O15/c1-31(57)70-52-43(69-29-13-25-56-50(64)38-20-8-9-21-39(38)51(56)65)42(68-28-12-24-55-48(62)36-18-6-7-19-37(36)49(55)63)41(67-27-11-23-54-46(60)34-16-4-5-17-35(34)47(54)61)40(71-52)30-66-26-10-22-53-44(58)32-14-2-3-15-33(32)45(53)59/h2-9,14-21,40-43,52H,10-13,22-30H2,1H3/t40-,41-,42+,43-,52?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate?
[(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate has a molecular weight of 970.98 g/mol, XLogP of 4.19, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-3,4,5-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-6-[3-(1,3-dioxoisoindol-2-yl)propoxymethyl]oxan-2-yl] acetate is sourced from PubChem (CID 91434231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).