2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione

C49H71NO6Si — CID 159951464

IUPAC2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione
SMILESC=C1C[C@H](CCCC)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC(C[C@@H](CN3C(=O)c4ccccc4C3=O)O[Si](C)(C)C(C)(C)C)[C@H](C)C2CCc2ccccc2)O1
InChIInChI=1S/C49H71NO6Si/c1-11-12-20-37-28-33(3)43(53-37)26-24-38-27-32(2)34(4)45(54-38)30-46-40(25-23-36-18-14-13-15-19-36)35(5)44(55-46)29-39(56-57(9,10)49(6,7)8)31-50-47(51)41-21-16-17-22-42(41)48(50)52/h13-19,21-22,32,35,37-40,43-46H,3-4,11-12,20,23-31H2,1-2,5-10H3/t32-,35-,37+,38+,39+,40?,43?,44?,45?,46+/m1/s1
InChIKeyOCEACVUYDPOMMV-ASMAKFLJSA-N
MW798.19 g/mol
LogP11.14
Rot. Bonds17

About 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione

2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione (PubChem CID 159951464) has the molecular formula C49H71NO6Si and a molecular weight of 798.19 g/mol. Its IUPAC name is 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione
PubChem CID159951464
Molecular FormulaC49H71NO6Si
Molecular Weight798.19 g/mol
Exact Mass797.51
IUPAC Name2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione
SMILESC=C1C[C@H](CCCC)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC(C[C@@H](CN3C(=O)c4ccccc4C3=O)O[Si](C)(C)C(C)(C)C)[C@H](C)C2CCc2ccccc2)O1
InChIInChI=1S/C49H71NO6Si/c1-11-12-20-37-28-33(3)43(53-37)26-24-38-27-32(2)34(4)45(54-38)30-46-40(25-23-36-18-14-13-15-19-36)35(5)44(55-46)29-39(56-57(9,10)49(6,7)8)31-50-47(51)41-21-16-17-22-42(41)48(50)52/h13-19,21-22,32,35,37-40,43-46H,3-4,11-12,20,23-31H2,1-2,5-10H3/t32-,35-,37+,38+,39+,40?,43?,44?,45?,46+/m1/s1
InChIKeyOCEACVUYDPOMMV-ASMAKFLJSA-N
XLogP11.14
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.19
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione (CID 159951464) is 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione is C=C1C[C@H](CCCC)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC(C[C@@H](CN3C(=O)c4ccccc4C3=O)O[Si](C)(C)C(C)(C)C)[C@H](C)C2CCc2ccccc2)O1.
What is the InChIKey of 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is OCEACVUYDPOMMV-ASMAKFLJSA-N. The full InChI is InChI=1S/C49H71NO6Si/c1-11-12-20-37-28-33(3)43(53-37)26-24-38-27-32(2)34(4)45(54-38)30-46-40(25-23-36-18-14-13-15-19-36)35(5)44(55-46)29-39(56-57(9,10)49(6,7)8)31-50-47(51)41-21-16-17-22-42(41)48(50)52/h13-19,21-22,32,35,37-40,43-46H,3-4,11-12,20,23-31H2,1-2,5-10H3/t32-,35-,37+,38+,39+,40?,43?,44?,45?,46+/m1/s1.
What are the key properties of 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione?
2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 798.19 g/mol, XLogP of 11.14, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 159951464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).