[(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate

C56H85IO11SSi2 — CID 53339759

IUPAC[(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate
SMILESC=C([C@H](C)CC1CC[C@@H]2O[C@@H](CCCO)C[C@]2(CI)O1)[C@@H](C[C@@H]1O[C@H](CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C56H85IO11SSi2/c1-38(31-41-28-29-51-56(37-57,67-41)34-42(64-51)23-20-30-58)39(2)48(66-53(59)46-27-19-22-40-21-17-18-26-45(40)46)33-49-47(36-69(60,61)44-24-15-14-16-25-44)52(62-9)50(65-49)32-43(68-71(12,13)55(6,7)8)35-63-70(10,11)54(3,4)5/h14-19,21-22,24-27,38,41-43,47-52,58H,2,20,23,28-37H2,1,3-13H3/t38-,41?,42+,43?,47+,48-,49+,50-,51+,52-,56-/m1/s1
InChIKeyYWXUJAUBKUJQAR-XLRPVKGWSA-N
MW1149.43 g/mol
LogP12.30
Rot. Bonds23

About [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate

[(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate (PubChem CID 53339759) has the molecular formula C56H85IO11SSi2 and a molecular weight of 1149.43 g/mol. Its IUPAC name is [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate
PubChem CID53339759
Molecular FormulaC56H85IO11SSi2
Molecular Weight1149.43 g/mol
Exact Mass1148.44
IUPAC Name[(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate
SMILESC=C([C@H](C)CC1CC[C@@H]2O[C@@H](CCCO)C[C@]2(CI)O1)[C@@H](C[C@@H]1O[C@H](CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C56H85IO11SSi2/c1-38(31-41-28-29-51-56(37-57,67-41)34-42(64-51)23-20-30-58)39(2)48(66-53(59)46-27-19-22-40-21-17-18-26-45(40)46)33-49-47(36-69(60,61)44-24-15-14-16-25-44)52(62-9)50(65-49)32-43(68-71(12,13)55(6,7)8)35-63-70(10,11)54(3,4)5/h14-19,21-22,24-27,38,41-43,47-52,58H,2,20,23,28-37H2,1,3-13H3/t38-,41?,42+,43?,47+,48-,49+,50-,51+,52-,56-/m1/s1
InChIKeyYWXUJAUBKUJQAR-XLRPVKGWSA-N
XLogP12.30
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.43
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate?
The IUPAC name of [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate (CID 53339759) is [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate?
The canonical SMILES for [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate is C=C([C@H](C)CC1CC[C@@H]2O[C@@H](CCCO)C[C@]2(CI)O1)[C@@H](C[C@@H]1O[C@H](CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OC(=O)c1cccc2ccccc12.
What is the InChIKey of [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate?
The InChIKey is YWXUJAUBKUJQAR-XLRPVKGWSA-N. The full InChI is InChI=1S/C56H85IO11SSi2/c1-38(31-41-28-29-51-56(37-57,67-41)34-42(64-51)23-20-30-58)39(2)48(66-53(59)46-27-19-22-40-21-17-18-26-45(40)46)33-49-47(36-69(60,61)44-24-15-14-16-25-44)52(62-9)50(65-49)32-43(68-71(12,13)55(6,7)8)35-63-70(10,11)54(3,4)5/h14-19,21-22,24-27,38,41-43,47-52,58H,2,20,23,28-37H2,1,3-13H3/t38-,41?,42+,43?,47+,48-,49+,50-,51+,52-,56-/m1/s1.
What are the key properties of [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate?
[(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate has a molecular weight of 1149.43 g/mol, XLogP of 12.30, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-5-[(2S,3aS,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepentan-2-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 53339759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).