4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

C42H70O8Si2 — CID 25111735

IUPAC4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H](O)[C@H](/C=C/[C@@H]2CC(C)=CCO2)O1
InChIInChI=1S/C42H70O8Si2/c1-29-22-23-46-33(25-29)20-21-36-35(43)28-37(48-36)40(50-52(12,13)42(7,8)9)38(49-51(10,11)41(4,5)6)27-31(3)24-30(2)26-34-18-14-16-32(47-34)17-15-19-39(44)45/h14,16,20-22,30,32-38,40,43H,3,17-18,23-28H2,1-2,4-13H3,(H,44,45)/b21-20+/t30-,32-,33+,34-,35-,36-,37+,38-,40+/m0/s1
InChIKeyIOUDETRDYMGLCA-KLLJOLMUSA-N
MW759.19 g/mol
LogP9.13
Rot. Bonds15

About 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (PubChem CID 25111735) has the molecular formula C42H70O8Si2 and a molecular weight of 759.19 g/mol. Its IUPAC name is 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

Molecular Properties

Compound Name4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
PubChem CID25111735
Molecular FormulaC42H70O8Si2
Molecular Weight759.19 g/mol
Exact Mass758.46
IUPAC Name4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H](O)[C@H](/C=C/[C@@H]2CC(C)=CCO2)O1
InChIInChI=1S/C42H70O8Si2/c1-29-22-23-46-33(25-29)20-21-36-35(43)28-37(48-36)40(50-52(12,13)42(7,8)9)38(49-51(10,11)41(4,5)6)27-31(3)24-30(2)26-34-18-14-16-32(47-34)17-15-19-39(44)45/h14,16,20-22,30,32-38,40,43H,3,17-18,23-28H2,1-2,4-13H3,(H,44,45)/b21-20+/t30-,32-,33+,34-,35-,36-,37+,38-,40+/m0/s1
InChIKeyIOUDETRDYMGLCA-KLLJOLMUSA-N
XLogP9.13
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.19
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The IUPAC name of 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (CID 25111735) is 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.
What is the SMILES notation for 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The canonical SMILES for 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H](O)[C@H](/C=C/[C@@H]2CC(C)=CCO2)O1.
What is the InChIKey of 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The InChIKey is IOUDETRDYMGLCA-KLLJOLMUSA-N. The full InChI is InChI=1S/C42H70O8Si2/c1-29-22-23-46-33(25-29)20-21-36-35(43)28-37(48-36)40(50-52(12,13)42(7,8)9)38(49-51(10,11)41(4,5)6)27-31(3)24-30(2)26-34-18-14-16-32(47-34)17-15-19-39(44)45/h14,16,20-22,30,32-38,40,43H,3,17-18,23-28H2,1-2,4-13H3,(H,44,45)/b21-20+/t30-,32-,33+,34-,35-,36-,37+,38-,40+/m0/s1.
What are the key properties of 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid has a molecular weight of 759.19 g/mol, XLogP of 9.13, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2-[(2S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2R,4S,5S)-4-hydroxy-5-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]oxolan-2-yl]-2-methyl-4-methylideneheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is sourced from PubChem (CID 25111735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).