2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol

C56H91IO10SSi — CID 161245865

IUPAC2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
SMILESC=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.C[C@@H]1[C@H](C)[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@H]2CCC(CC=O)O[C@H]12
InChIInChI=1S/C35H54O6S.C21H37IO4Si/c1-7-23(2)18-33-27(6)31(22-42(37,38)30-13-9-8-10-14-30)35(41-33)21-34-26(5)24(3)19-29(40-34)15-16-32-25(4)20-28(39-32)12-11-17-36;1-14-15(2)20(18(10-12-22)26-27(6,7)21(3,4)5)25-17-9-8-16(11-13-23)24-19(14)17/h8-10,13-14,23-24,27-29,31-36H,4-5,7,11-12,15-22H2,1-3,6H3;10,12-20H,8-9,11H2,1-7H3/b;12-10+/t23-,24-,27-,28+,29+,31-,32?,33-,34?,35+;14-,15+,16?,17+,18+,19-,20-/m11/s1
InChIKeyVAPYRGZCQVMQGI-LODTWRPDSA-N
MW1111.39 g/mol
LogP12.42
Rot. Bonds20

About 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol

2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (PubChem CID 161245865) has the molecular formula C56H91IO10SSi and a molecular weight of 1111.39 g/mol. Its IUPAC name is 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
PubChem CID161245865
Molecular FormulaC56H91IO10SSi
Molecular Weight1111.39 g/mol
Exact Mass1110.51
IUPAC Name2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
SMILESC=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.C[C@@H]1[C@H](C)[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@H]2CCC(CC=O)O[C@H]12
InChIInChI=1S/C35H54O6S.C21H37IO4Si/c1-7-23(2)18-33-27(6)31(22-42(37,38)30-13-9-8-10-14-30)35(41-33)21-34-26(5)24(3)19-29(40-34)15-16-32-25(4)20-28(39-32)12-11-17-36;1-14-15(2)20(18(10-12-22)26-27(6,7)21(3,4)5)25-17-9-8-16(11-13-23)24-19(14)17/h8-10,13-14,23-24,27-29,31-36H,4-5,7,11-12,15-22H2,1-3,6H3;10,12-20H,8-9,11H2,1-7H3/b;12-10+/t23-,24-,27-,28+,29+,31-,32?,33-,34?,35+;14-,15+,16?,17+,18+,19-,20-/m11/s1
InChIKeyVAPYRGZCQVMQGI-LODTWRPDSA-N
XLogP12.42
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.39
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The IUPAC name of 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (CID 161245865) is 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.
What is the SMILES notation for 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The canonical SMILES for 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is C=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.C[C@@H]1[C@H](C)[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@H]2CCC(CC=O)O[C@H]12.
What is the InChIKey of 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The InChIKey is VAPYRGZCQVMQGI-LODTWRPDSA-N. The full InChI is InChI=1S/C35H54O6S.C21H37IO4Si/c1-7-23(2)18-33-27(6)31(22-42(37,38)30-13-9-8-10-14-30)35(41-33)21-34-26(5)24(3)19-29(40-34)15-16-32-25(4)20-28(39-32)12-11-17-36;1-14-15(2)20(18(10-12-22)26-27(6,7)21(3,4)5)25-17-9-8-16(11-13-23)24-19(14)17/h8-10,13-14,23-24,27-29,31-36H,4-5,7,11-12,15-22H2,1-3,6H3;10,12-20H,8-9,11H2,1-7H3/b;12-10+/t23-,24-,27-,28+,29+,31-,32?,33-,34?,35+;14-,15+,16?,17+,18+,19-,20-/m11/s1.
What are the key properties of 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol has a molecular weight of 1111.39 g/mol, XLogP of 12.42, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is sourced from PubChem (CID 161245865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).