1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane

C38H42O6 — CID 87583822

IUPAC1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane
SMILESC#CCOC12CC3(OCC#C)CC(OCC#C)(C1)CC(C14CC5(OCC#C)CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C2)C3
InChIInChI=1S/C38H42O6/c1-7-13-39-33-19-31(20-34(25-33,40-14-8-2)27-35(21-31,26-33)41-15-9-3)32-22-36(42-16-10-4)28-37(23-32,43-17-11-5)30-38(24-32,29-36)44-18-12-6/h1-6H,13-30H2
InChIKeyNDBPMRSXPVOVSG-UHFFFAOYSA-N
MW594.75 g/mol
LogP4.05
Rot. Bonds13

About 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane

1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane (PubChem CID 87583822) has the molecular formula C38H42O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane.

Molecular Properties

Compound Name1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane
PubChem CID87583822
Molecular FormulaC38H42O6
Molecular Weight594.75 g/mol
Exact Mass594.30
IUPAC Name1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane
SMILESC#CCOC12CC3(OCC#C)CC(OCC#C)(C1)CC(C14CC5(OCC#C)CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C2)C3
InChIInChI=1S/C38H42O6/c1-7-13-39-33-19-31(20-34(25-33,40-14-8-2)27-35(21-31,26-33)41-15-9-3)32-22-36(42-16-10-4)28-37(23-32,43-17-11-5)30-38(24-32,29-36)44-18-12-6/h1-6H,13-30H2
InChIKeyNDBPMRSXPVOVSG-UHFFFAOYSA-N
XLogP4.05
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane?
The IUPAC name of 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane (CID 87583822) is 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane.
What is the SMILES notation for 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane?
The canonical SMILES for 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane is C#CCOC12CC3(OCC#C)CC(OCC#C)(C1)CC(C14CC5(OCC#C)CC(OCC#C)(CC(OCC#C)(C5)C1)C4)(C2)C3.
What is the InChIKey of 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane?
The InChIKey is NDBPMRSXPVOVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O6/c1-7-13-39-33-19-31(20-34(25-33,40-14-8-2)27-35(21-31,26-33)41-15-9-3)32-22-36(42-16-10-4)28-37(23-32,43-17-11-5)30-38(24-32,29-36)44-18-12-6/h1-6H,13-30H2.
What are the key properties of 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane?
1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane has a molecular weight of 594.75 g/mol, XLogP of 4.05, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(prop-2-ynoxy)-7-[3,5,7-tris(prop-2-ynoxy)-1-adamantyl]adamantane is sourced from PubChem (CID 87583822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).