(E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal

C49H54O4Si — CID 15948546

IUPAC(E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\[C@H]1C/C(C)=C/CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C49H54O4Si/c1-38-22-21-33-46(53-49(40-23-11-6-12-24-40,41-25-13-7-14-26-41)42-27-15-8-16-28-42)47(52-43(34-38)35-39(2)36-50)37-51-54(48(3,4)5,44-29-17-9-18-30-44)45-31-19-10-20-32-45/h6-20,22-32,35-36,43,46-47H,21,33-34,37H2,1-5H3/b38-22+,39-35+/t43-,46-,47-/m1/s1
InChIKeyKSRORLIFPBUKHY-FTEBQTHASA-N
MW735.05 g/mol
LogP9.97
Rot. Bonds12

About (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal

(E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal (PubChem CID 15948546) has the molecular formula C49H54O4Si and a molecular weight of 735.05 g/mol. Its IUPAC name is (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal
PubChem CID15948546
Molecular FormulaC49H54O4Si
Molecular Weight735.05 g/mol
Exact Mass734.38
IUPAC Name(E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\[C@H]1C/C(C)=C/CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C49H54O4Si/c1-38-22-21-33-46(53-49(40-23-11-6-12-24-40,41-25-13-7-14-26-41)42-27-15-8-16-28-42)47(52-43(34-38)35-39(2)36-50)37-51-54(48(3,4)5,44-29-17-9-18-30-44)45-31-19-10-20-32-45/h6-20,22-32,35-36,43,46-47H,21,33-34,37H2,1-5H3/b38-22+,39-35+/t43-,46-,47-/m1/s1
InChIKeyKSRORLIFPBUKHY-FTEBQTHASA-N
XLogP9.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.05
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal (CID 15948546) is (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal is C/C(C=O)=C\[C@H]1C/C(C)=C/CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal?
The InChIKey is KSRORLIFPBUKHY-FTEBQTHASA-N. The full InChI is InChI=1S/C49H54O4Si/c1-38-22-21-33-46(53-49(40-23-11-6-12-24-40,41-25-13-7-14-26-41)42-27-15-8-16-28-42)47(52-43(34-38)35-39(2)36-50)37-51-54(48(3,4)5,44-29-17-9-18-30-44)45-31-19-10-20-32-45/h6-20,22-32,35-36,43,46-47H,21,33-34,37H2,1-5H3/b38-22+,39-35+/t43-,46-,47-/m1/s1.
What are the key properties of (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal?
(E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal has a molecular weight of 735.05 g/mol, XLogP of 9.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonin-9-yl]-2-methylprop-2-enal is sourced from PubChem (CID 15948546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).