[5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate

C18H24O5 — CID 22986492

IUPAC[5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC(C)(C23CC4CC(CC(O)(C4)C2)C3)OC1=O
InChIInChI=1S/C18H24O5/c1-3-14(19)22-13-9-16(2,23-15(13)20)17-5-11-4-12(6-17)8-18(21,7-11)10-17/h3,11-13,21H,1,4-10H2,2H3
InChIKeyZZAMBZYLIWFWRL-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.12
Rot. Bonds3

About [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate

[5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate (PubChem CID 22986492) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate
PubChem CID22986492
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name[5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC(C)(C23CC4CC(CC(O)(C4)C2)C3)OC1=O
InChIInChI=1S/C18H24O5/c1-3-14(19)22-13-9-16(2,23-15(13)20)17-5-11-4-12(6-17)8-18(21,7-11)10-17/h3,11-13,21H,1,4-10H2,2H3
InChIKeyZZAMBZYLIWFWRL-UHFFFAOYSA-N
XLogP2.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate?
The IUPAC name of [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate (CID 22986492) is [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate.
What is the SMILES notation for [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate?
The canonical SMILES for [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate is C=CC(=O)OC1CC(C)(C23CC4CC(CC(O)(C4)C2)C3)OC1=O.
What is the InChIKey of [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate?
The InChIKey is ZZAMBZYLIWFWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-14(19)22-13-9-16(2,23-15(13)20)17-5-11-4-12(6-17)8-18(21,7-11)10-17/h3,11-13,21H,1,4-10H2,2H3.
What are the key properties of [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate?
[5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate has a molecular weight of 320.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxy-1-adamantyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate is sourced from PubChem (CID 22986492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).