(3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal

C39H78O6SSi2 — CID 10580791

IUPAC(3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal
SMILESCC[Si](CC)(CC)OCC/C=C/[C@@H](C[C@H](C)C/C=C(\C)[C@H](CC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CC=O)OCSC)OC)OC
InChIInChI=1S/C39H78O6SSi2/c1-16-48(17-2,18-3)44-28-20-19-21-35(41-11)29-31(4)22-23-32(5)36(42-12)25-24-33(6)38(45-47(14,15)39(8,9)10)34(7)37(26-27-40)43-30-46-13/h19,21,23,27,31,33-38H,16-18,20,22,24-26,28-30H2,1-15H3/b21-19+,32-23+/t31-,33-,34-,35+,36+,37-,38-/m1/s1
InChIKeyIRFJVTRSDDPEBI-YANGEUINSA-N
MW731.29 g/mol
LogP11.08
Rot. Bonds28

About (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal

(3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal (PubChem CID 10580791) has the molecular formula C39H78O6SSi2 and a molecular weight of 731.29 g/mol. Its IUPAC name is (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal.

Molecular Properties

Compound Name(3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal
PubChem CID10580791
Molecular FormulaC39H78O6SSi2
Molecular Weight731.29 g/mol
Exact Mass730.51
IUPAC Name(3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal
SMILESCC[Si](CC)(CC)OCC/C=C/[C@@H](C[C@H](C)C/C=C(\C)[C@H](CC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CC=O)OCSC)OC)OC
InChIInChI=1S/C39H78O6SSi2/c1-16-48(17-2,18-3)44-28-20-19-21-35(41-11)29-31(4)22-23-32(5)36(42-12)25-24-33(6)38(45-47(14,15)39(8,9)10)34(7)37(26-27-40)43-30-46-13/h19,21,23,27,31,33-38H,16-18,20,22,24-26,28-30H2,1-15H3/b21-19+,32-23+/t31-,33-,34-,35+,36+,37-,38-/m1/s1
InChIKeyIRFJVTRSDDPEBI-YANGEUINSA-N
XLogP11.08
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.29
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal with MolForge

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Related Compounds

(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
CID 134887037
(E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal
CID 11082631
(6S,7R,8R,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11399109
methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate
CID 16750763
(E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal
CID 42604735
(E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal
CID 52912928
(E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enal
CID 56933720
(2R,3R,4R)-4-[(2S,4E,6R,8R,10E,12S,15R,16R,17R,18R,20E,22E)-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-16,18-bis(triethylsilyloxy)-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-2-methyl-3-triethylsilyloxypentanal
CID 71726349
(E,3S)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal
CID 102123780
(6S,7R,8R,9R,11Z)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 177545403
(6S,7R,8S,9R,11Z)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 177552588

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal?
The IUPAC name of (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal (CID 10580791) is (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal.
What is the SMILES notation for (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal?
The canonical SMILES for (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal is CC[Si](CC)(CC)OCC/C=C/[C@@H](C[C@H](C)C/C=C(\C)[C@H](CC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CC=O)OCSC)OC)OC.
What is the InChIKey of (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal?
The InChIKey is IRFJVTRSDDPEBI-YANGEUINSA-N. The full InChI is InChI=1S/C39H78O6SSi2/c1-16-48(17-2,18-3)44-28-20-19-21-35(41-11)29-31(4)22-23-32(5)36(42-12)25-24-33(6)38(45-47(14,15)39(8,9)10)34(7)37(26-27-40)43-30-46-13/h19,21,23,27,31,33-38H,16-18,20,22,24-26,28-30H2,1-15H3/b21-19+,32-23+/t31-,33-,34-,35+,36+,37-,38-/m1/s1.
What are the key properties of (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal?
(3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal has a molecular weight of 731.29 g/mol, XLogP of 11.08, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal is sourced from PubChem (CID 10580791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).