3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

C56H87IO10SSi — CID 58351197

IUPAC3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1C[C@H](CCC=O)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]2C(C(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C56H87IO10SSi/c1-14-34(2)29-49-40(8)52(51(65-49)33-50-37(5)35(3)30-42(63-50)22-24-46-36(4)31-41(62-46)19-18-28-58)55(68(60,61)44-20-16-15-17-21-44)45(59)32-43-23-25-47-53(64-43)38(6)39(7)54(66-47)48(26-27-57)67-69(12,13)56(9,10)11/h15-17,20-21,26-28,34-35,38-43,46-55H,4-5,14,18-19,22-25,29-33H2,1-3,6-13H3/b27-26+/t34-,35-,38?,39+,40+,41+,42+,43-,46?,47+,48+,49-,50?,51+,52-,53-,54-,55?/m1/s1
InChIKeyBHTUYMYZQOZCJH-CKXBCLTJSA-N
MW1107.36 g/mol
LogP12.38
Rot. Bonds21

About 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal

3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (PubChem CID 58351197) has the molecular formula C56H87IO10SSi and a molecular weight of 1107.36 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
PubChem CID58351197
Molecular FormulaC56H87IO10SSi
Molecular Weight1107.36 g/mol
Exact Mass1106.48
IUPAC Name3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
SMILESC=C1C[C@H](CCC=O)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]2C(C(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C56H87IO10SSi/c1-14-34(2)29-49-40(8)52(51(65-49)33-50-37(5)35(3)30-42(63-50)22-24-46-36(4)31-41(62-46)19-18-28-58)55(68(60,61)44-20-16-15-17-21-44)45(59)32-43-23-25-47-53(64-43)38(6)39(7)54(66-47)48(26-27-57)67-69(12,13)56(9,10)11/h15-17,20-21,26-28,34-35,38-43,46-55H,4-5,14,18-19,22-25,29-33H2,1-3,6-13H3/b27-26+/t34-,35-,38?,39+,40+,41+,42+,43-,46?,47+,48+,49-,50?,51+,52-,53-,54-,55?/m1/s1
InChIKeyBHTUYMYZQOZCJH-CKXBCLTJSA-N
XLogP12.38
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.36
LogP ≤ 512.38
H-Bond Donors ≤ 50
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 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The IUPAC name of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal (CID 58351197) is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal.
What is the SMILES notation for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The canonical SMILES for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is C=C1C[C@H](CCC=O)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]2C(C(=O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
The InChIKey is BHTUYMYZQOZCJH-CKXBCLTJSA-N. The full InChI is InChI=1S/C56H87IO10SSi/c1-14-34(2)29-49-40(8)52(51(65-49)33-50-37(5)35(3)30-42(63-50)22-24-46-36(4)31-41(62-46)19-18-28-58)55(68(60,61)44-20-16-15-17-21-44)45(59)32-43-23-25-47-53(64-43)38(6)39(7)54(66-47)48(26-27-57)67-69(12,13)56(9,10)11/h15-17,20-21,26-28,34-35,38-43,46-55H,4-5,14,18-19,22-25,29-33H2,1-3,6-13H3/b27-26+/t34-,35-,38?,39+,40+,41+,42+,43-,46?,47+,48+,49-,50?,51+,52-,53-,54-,55?/m1/s1.
What are the key properties of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal?
3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal has a molecular weight of 1107.36 g/mol, XLogP of 12.38, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-[3-[(2R,3S,4aR,6R,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]-1-(benzenesulfonyl)-2-oxopropyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 58351197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).