(1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one

C46H61IO5SSi — CID 11029304

IUPAC(1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one
SMILESCO[C@@H](/C(C)=C/I)[C@@H](C)C(=O)C[C@H](O)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C46H61IO5SSi/c1-33(41(48)31-42(49)36(4)45(50-8)35(3)32-47)19-18-20-34(2)43-29-37(30-44(52-43)53-38-21-12-9-13-22-38)27-28-51-54(46(5,6)7,39-23-14-10-15-24-39)40-25-16-11-17-26-40/h9-26,32,34,36-37,41,43-45,48H,27-31H2,1-8H3/b20-18+,33-19+,35-32+/t34-,36+,37-,41+,43-,44+,45+/m1/s1
InChIKeyHRJFYWHYVHLEGU-LYZAATDESA-N
MW881.05 g/mol
LogP10.32
Rot. Bonds18

About (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one

(1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one (PubChem CID 11029304) has the molecular formula C46H61IO5SSi and a molecular weight of 881.05 g/mol. Its IUPAC name is (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one.

Molecular Properties

Compound Name(1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one
PubChem CID11029304
Molecular FormulaC46H61IO5SSi
Molecular Weight881.05 g/mol
Exact Mass880.31
IUPAC Name(1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one
SMILESCO[C@@H](/C(C)=C/I)[C@@H](C)C(=O)C[C@H](O)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C46H61IO5SSi/c1-33(41(48)31-42(49)36(4)45(50-8)35(3)32-47)19-18-20-34(2)43-29-37(30-44(52-43)53-38-21-12-9-13-22-38)27-28-51-54(46(5,6)7,39-23-14-10-15-24-39)40-25-16-11-17-26-40/h9-26,32,34,36-37,41,43-45,48H,27-31H2,1-8H3/b20-18+,33-19+,35-32+/t34-,36+,37-,41+,43-,44+,45+/m1/s1
InChIKeyHRJFYWHYVHLEGU-LYZAATDESA-N
XLogP10.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.05
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one with MolForge

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Related Compounds

(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-triene-5,7-diol
CID 10865847
(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol
CID 11040410
(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol
CID 11114673

Frequently Asked Questions

What is the IUPAC name of (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one?
The IUPAC name of (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one (CID 11029304) is (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one.
What is the SMILES notation for (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one?
The canonical SMILES for (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one is CO[C@@H](/C(C)=C/I)[C@@H](C)C(=O)C[C@H](O)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1.
What is the InChIKey of (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one?
The InChIKey is HRJFYWHYVHLEGU-LYZAATDESA-N. The full InChI is InChI=1S/C46H61IO5SSi/c1-33(41(48)31-42(49)36(4)45(50-8)35(3)32-47)19-18-20-34(2)43-29-37(30-44(52-43)53-38-21-12-9-13-22-38)27-28-51-54(46(5,6)7,39-23-14-10-15-24-39)40-25-16-11-17-26-40/h9-26,32,34,36-37,41,43-45,48H,27-31H2,1-8H3/b20-18+,33-19+,35-32+/t34-,36+,37-,41+,43-,44+,45+/m1/s1.
What are the key properties of (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one?
(1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one has a molecular weight of 881.05 g/mol, XLogP of 10.32, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,4R,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-7-hydroxy-1-iodo-3-methoxy-2,4,8-trimethyltrideca-1,8,10-trien-5-one is sourced from PubChem (CID 11029304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).