2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C46H51NO11S — CID 102242503

IUPAC2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@]2(CO)OC3[C@@H](O)[C@@H](OC3(C)C)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C46H51NO11S/c1-4-59-44-35(47-42(50)32-22-14-15-23-33(32)43(47)51)38(53-25-30-18-10-6-11-19-30)37(34(55-44)27-52-24-29-16-8-5-9-17-29)57-46(28-48)41(54-26-31-20-12-7-13-21-31)39-36(49)40(58-46)45(2,3)56-39/h5-23,34-41,44,48-49H,4,24-28H2,1-3H3/t34-,35-,36+,37-,38-,39-,40?,41+,44+,46-/m1/s1
InChIKeyXXMOMQQOFLHLGF-HAEGQFLFSA-N
MW825.98 g/mol
LogP5.53
Rot. Bonds16

About 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 102242503) has the molecular formula C46H51NO11S and a molecular weight of 825.98 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID102242503
Molecular FormulaC46H51NO11S
Molecular Weight825.98 g/mol
Exact Mass825.32
IUPAC Name2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@]2(CO)OC3[C@@H](O)[C@@H](OC3(C)C)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C46H51NO11S/c1-4-59-44-35(47-42(50)32-22-14-15-23-33(32)43(47)51)38(53-25-30-18-10-6-11-19-30)37(34(55-44)27-52-24-29-16-8-5-9-17-29)57-46(28-48)41(54-26-31-20-12-7-13-21-31)39-36(49)40(58-46)45(2,3)56-39/h5-23,34-41,44,48-49H,4,24-28H2,1-3H3/t34-,35-,36+,37-,38-,39-,40?,41+,44+,46-/m1/s1
InChIKeyXXMOMQQOFLHLGF-HAEGQFLFSA-N
XLogP5.53
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.98
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 102242511
2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 10509435
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10876904
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)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 100977160
(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 146033274
(3S,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 70898350
2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 68718298
2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
CID 101187105

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 102242503) is 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@]2(CO)OC3[C@@H](O)[C@@H](OC3(C)C)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is XXMOMQQOFLHLGF-HAEGQFLFSA-N. The full InChI is InChI=1S/C46H51NO11S/c1-4-59-44-35(47-42(50)32-22-14-15-23-33(32)43(47)51)38(53-25-30-18-10-6-11-19-30)37(34(55-44)27-52-24-29-16-8-5-9-17-29)57-46(28-48)41(54-26-31-20-12-7-13-21-31)39-36(49)40(58-46)45(2,3)56-39/h5-23,34-41,44,48-49H,4,24-28H2,1-3H3/t34-,35-,36+,37-,38-,39-,40?,41+,44+,46-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 825.98 g/mol, XLogP of 5.53, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-[[(3R,4S,5R,8S)-8-hydroxy-3-(hydroxymethyl)-7,7-dimethyl-4-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 102242503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).