5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane

C35H38O3 — CID 100913786

IUPAC5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H](CCC#CC1COC(C)(C)OC1)[C@@H](C=C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38O3/c1-5-29(19-17-16-18-28-26-36-34(3,4)37-27-28)33(6-2)38-35(30-20-10-7-11-21-30,31-22-12-8-13-23-31)32-24-14-9-15-25-32/h5-15,20-25,28-29,33H,1-2,17,19,26-27H2,3-4H3/t29-,33+/m0/s1
InChIKeyWSTTVWITHLFLEL-RYCFQHDISA-N
MW506.69 g/mol
LogP7.53
Rot. Bonds10

About 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane

5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane (PubChem CID 100913786) has the molecular formula C35H38O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane
PubChem CID100913786
Molecular FormulaC35H38O3
Molecular Weight506.69 g/mol
Exact Mass506.28
IUPAC Name5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H](CCC#CC1COC(C)(C)OC1)[C@@H](C=C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38O3/c1-5-29(19-17-16-18-28-26-36-34(3,4)37-27-28)33(6-2)38-35(30-20-10-7-11-21-30,31-22-12-8-13-23-31)32-24-14-9-15-25-32/h5-15,20-25,28-29,33H,1-2,17,19,26-27H2,3-4H3/t29-,33+/m0/s1
InChIKeyWSTTVWITHLFLEL-RYCFQHDISA-N
XLogP7.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane?
The IUPAC name of 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane (CID 100913786) is 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane is C=C[C@@H](CCC#CC1COC(C)(C)OC1)[C@@H](C=C)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane?
The InChIKey is WSTTVWITHLFLEL-RYCFQHDISA-N. The full InChI is InChI=1S/C35H38O3/c1-5-29(19-17-16-18-28-26-36-34(3,4)37-27-28)33(6-2)38-35(30-20-10-7-11-21-30,31-22-12-8-13-23-31)32-24-14-9-15-25-32/h5-15,20-25,28-29,33H,1-2,17,19,26-27H2,3-4H3/t29-,33+/m0/s1.
What are the key properties of 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane?
5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 506.69 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R,6R)-5-ethenyl-6-trityloxyoct-7-en-1-ynyl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 100913786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).