2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione

C51H50Cl3NO11 — CID 10876758

IUPAC2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione
SMILESC=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@@H]2OCc2ccc(Cl)cc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C51H50Cl3NO11/c1-3-25-60-50-42(55-48(57)39-11-7-8-12-40(39)49(55)58)45(43(56)41(65-50)30-59-26-32-9-5-4-6-10-32)66-51-47(63-29-35-17-23-38(54)24-18-35)46(62-28-34-15-21-37(53)22-16-34)44(31(2)64-51)61-27-33-13-19-36(52)20-14-33/h3-24,31,41-47,50-51,56H,1,25-30H2,2H3/t31-,41+,42+,43+,44+,45+,46+,47-,50+,51-/m0/s1
InChIKeyQEQXKQHEDOJFMT-KPIFQJHRSA-N
MW959.32 g/mol
LogP9.00
Rot. Bonds19

About 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione

2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 10876758) has the molecular formula C51H50Cl3NO11 and a molecular weight of 959.32 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione
PubChem CID10876758
Molecular FormulaC51H50Cl3NO11
Molecular Weight959.32 g/mol
Exact Mass957.24
IUPAC Name2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione
SMILESC=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@@H]2OCc2ccc(Cl)cc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C51H50Cl3NO11/c1-3-25-60-50-42(55-48(57)39-11-7-8-12-40(39)49(55)58)45(43(56)41(65-50)30-59-26-32-9-5-4-6-10-32)66-51-47(63-29-35-17-23-38(54)24-18-35)46(62-28-34-15-21-37(53)22-16-34)44(31(2)64-51)61-27-33-13-19-36(52)20-14-33/h3-24,31,41-47,50-51,56H,1,25-30H2,2H3/t31-,41+,42+,43+,44+,45+,46+,47-,50+,51-/m0/s1
InChIKeyQEQXKQHEDOJFMT-KPIFQJHRSA-N
XLogP9.00
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.32
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11029643
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11967246
2-[(2S,3R,4R,5S,6R)-2-fluoro-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione
CID 10920234
2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11479816
2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 54186877
2,2,2-trichloro-N-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-4-hydroxy-5-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 11263147
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 172642756
2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
CID 67359191
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione (CID 10876758) is 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione is C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@@H]2OCc2ccc(Cl)cc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione?
The InChIKey is QEQXKQHEDOJFMT-KPIFQJHRSA-N. The full InChI is InChI=1S/C51H50Cl3NO11/c1-3-25-60-50-42(55-48(57)39-11-7-8-12-40(39)49(55)58)45(43(56)41(65-50)30-59-26-32-9-5-4-6-10-32)66-51-47(63-29-35-17-23-38(54)24-18-35)46(62-28-34-15-21-37(53)22-16-34)44(31(2)64-51)61-27-33-13-19-36(52)20-14-33/h3-24,31,41-47,50-51,56H,1,25-30H2,2H3/t31-,41+,42+,43+,44+,45+,46+,47-,50+,51-/m0/s1.
What are the key properties of 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione?
2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 959.32 g/mol, XLogP of 9.00, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-prop-2-enoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 10876758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).