1-(2-trityloxybut-3-enyl)adamantane

C33H36O — CID 163614947

IUPAC1-(2-trityloxybut-3-enyl)adamantane
SMILESC=CC(CC12CC3CC(CC(C3)C1)C2)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36O/c1-2-31(24-32-21-25-18-26(22-32)20-27(19-25)23-32)34-33(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h2-17,25-27,31H,1,18-24H2
InChIKeyAHYTWPPBALASEJ-UHFFFAOYSA-N
MW448.65 g/mol
LogP8.16
Rot. Bonds8

About 1-(2-trityloxybut-3-enyl)adamantane

1-(2-trityloxybut-3-enyl)adamantane (PubChem CID 163614947) has the molecular formula C33H36O and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-(2-trityloxybut-3-enyl)adamantane.

Molecular Properties

Compound Name1-(2-trityloxybut-3-enyl)adamantane
PubChem CID163614947
Molecular FormulaC33H36O
Molecular Weight448.65 g/mol
Exact Mass448.28
IUPAC Name1-(2-trityloxybut-3-enyl)adamantane
SMILESC=CC(CC12CC3CC(CC(C3)C1)C2)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36O/c1-2-31(24-32-21-25-18-26(22-32)20-27(19-25)23-32)34-33(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h2-17,25-27,31H,1,18-24H2
InChIKeyAHYTWPPBALASEJ-UHFFFAOYSA-N
XLogP8.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-trityloxybut-3-enyl)adamantane?
The IUPAC name of 1-(2-trityloxybut-3-enyl)adamantane (CID 163614947) is 1-(2-trityloxybut-3-enyl)adamantane.
What is the SMILES notation for 1-(2-trityloxybut-3-enyl)adamantane?
The canonical SMILES for 1-(2-trityloxybut-3-enyl)adamantane is C=CC(CC12CC3CC(CC(C3)C1)C2)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-trityloxybut-3-enyl)adamantane?
The InChIKey is AHYTWPPBALASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O/c1-2-31(24-32-21-25-18-26(22-32)20-27(19-25)23-32)34-33(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h2-17,25-27,31H,1,18-24H2.
What are the key properties of 1-(2-trityloxybut-3-enyl)adamantane?
1-(2-trityloxybut-3-enyl)adamantane has a molecular weight of 448.65 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-trityloxybut-3-enyl)adamantane is sourced from PubChem (CID 163614947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).