(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde

C46H50O4Si — CID 15948545

IUPAC(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde
SMILESC/C1=C\CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](C=O)C1
InChIInChI=1S/C46H50O4Si/c1-36-21-20-32-43(50-46(37-22-10-5-11-23-37,38-24-12-6-13-25-38)39-26-14-7-15-27-39)44(49-40(33-36)34-47)35-48-51(45(2,3)4,41-28-16-8-17-29-41)42-30-18-9-19-31-42/h5-19,21-31,34,40,43-44H,20,32-33,35H2,1-4H3/b36-21+/t40-,43-,44-/m1/s1
InChIKeyZBNKLYSZCUVCIO-VLTDUTJUSA-N
MW694.99 g/mol
LogP9.02
Rot. Bonds11

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

(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde (PubChem CID 15948545) has the molecular formula C46H50O4Si and a molecular weight of 694.99 g/mol. Its IUPAC name is (2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde.

Molecular Properties

Compound Name(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde
PubChem CID15948545
Molecular FormulaC46H50O4Si
Molecular Weight694.99 g/mol
Exact Mass694.35
IUPAC Name(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde
SMILESC/C1=C\CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](C=O)C1
InChIInChI=1S/C46H50O4Si/c1-36-21-20-32-43(50-46(37-22-10-5-11-23-37,38-24-12-6-13-25-38)39-26-14-7-15-27-39)44(49-40(33-36)34-47)35-48-51(45(2,3)4,41-28-16-8-17-29-41)42-30-18-9-19-31-42/h5-19,21-31,34,40,43-44H,20,32-33,35H2,1-4H3/b36-21+/t40-,43-,44-/m1/s1
InChIKeyZBNKLYSZCUVCIO-VLTDUTJUSA-N
XLogP9.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.99
LogP ≤ 59.02
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde?
The IUPAC name of (2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde (CID 15948545) is (2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde.
What is the SMILES notation for (2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde?
The canonical SMILES for (2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde is C/C1=C\CC[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](C=O)C1.
What is the InChIKey of (2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde?
The InChIKey is ZBNKLYSZCUVCIO-VLTDUTJUSA-N. The full InChI is InChI=1S/C46H50O4Si/c1-36-21-20-32-43(50-46(37-22-10-5-11-23-37,38-24-12-6-13-25-38)39-26-14-7-15-27-39)44(49-40(33-36)34-47)35-48-51(45(2,3)4,41-28-16-8-17-29-41)42-30-18-9-19-31-42/h5-19,21-31,34,40,43-44H,20,32-33,35H2,1-4H3/b36-21+/t40-,43-,44-/m1/s1.
What are the key properties of (2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde?
(2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde has a molecular weight of 694.99 g/mol, XLogP of 9.02, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6E,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-methyl-3-trityloxy-2,3,4,5,8,9-hexahydrooxonine-9-carbaldehyde is sourced from PubChem (CID 15948545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).