CID 10021321

C22H27FO3 — CID 10021321

IUPAC—
SMILESFc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C22H27FO3/c23-20-3-1-16(2-4-20)17-5-7-21(8-6-17)24-22(26-25-21)18-10-14-9-15(12-18)13-19(22)11-14/h1-4,14-15,17-19H,5-13H2
InChIKeyHTHCGHMCEVJZGI-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.31
Rot. Bonds1

About CID 10021321

CID 10021321 (PubChem CID 10021321) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol.

Molecular Properties

Compound NameCID 10021321
PubChem CID10021321
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name—
SMILESFc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C22H27FO3/c23-20-3-1-16(2-4-20)17-5-7-21(8-6-17)24-22(26-25-21)18-10-14-9-15(12-18)13-19(22)11-14/h1-4,14-15,17-19H,5-13H2
InChIKeyHTHCGHMCEVJZGI-UHFFFAOYSA-N
XLogP5.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 10021321 with MolForge

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

Launch Full Analysis

Related Compounds

CID 9967799
CID 9967799
CID 10202027
CID 10202027
CID 10317317
CID 10317317
(5S)-5-methyl-5-phenylspiro[1,2,4-trioxolane-3,2'-adamantane]
CID 45268517
6-[1-(3,4-Difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166628197
6-[1-(2,4-Difluorophenyl)ethenyl]spiro[1,2,4-trioxane-3,2'-adamantane]
CID 166632537
CID 11174852
CID 11174852
5,5-Dibenzylspiro[1,2,4-trioxolane-3,2'-adamantane]
CID 11234248
3,3-Diphenylspiro[1,2,4-trioxolane-5,2'-adamantane]
CID 11314051
11-Tert-butyl-3-phenyl-7,14,15-trioxadispiro[5.1.58.26]pentadecane
CID 11427923
1,4-Dioxaspiro[4.5]decane, 8-[4-(3,4-difluorophenyl)-3-cyclohexen-1-yl]-
CID 11559061
CID 23657283
CID 23657283

Frequently Asked Questions

What is the IUPAC name of CID 10021321?
The IUPAC name of CID 10021321 (CID 10021321) is not available.
What is the SMILES notation for CID 10021321?
The canonical SMILES for CID 10021321 is Fc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of CID 10021321?
The InChIKey is HTHCGHMCEVJZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO3/c23-20-3-1-16(2-4-20)17-5-7-21(8-6-17)24-22(26-25-21)18-10-14-9-15(12-18)13-19(22)11-14/h1-4,14-15,17-19H,5-13H2.
What are the key properties of CID 10021321?
CID 10021321 has a molecular weight of 358.45 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10021321 is sourced from PubChem (CID 10021321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).