[(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate

C13H20FIO2 — CID 139473808

IUPAC[(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@@H](C)C[C@@H](I)C12CCC2F
InChIInChI=1S/C13H20FIO2/c1-8-6-11(15)13(5-4-10(13)14)12(8,3)7-17-9(2)16/h8,10-11H,4-7H2,1-3H3/t8-,10?,11+,12+,13?/m0/s1
InChIKeyCOCIHCZYEPFNMM-TWFLLJKNSA-N
MW354.20 g/mol
LogP3.52
Rot. Bonds2

About [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate

[(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate (PubChem CID 139473808) has the molecular formula C13H20FIO2 and a molecular weight of 354.20 g/mol. Its IUPAC name is [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate
PubChem CID139473808
Molecular FormulaC13H20FIO2
Molecular Weight354.20 g/mol
Exact Mass354.05
IUPAC Name[(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)[C@@H](C)C[C@@H](I)C12CCC2F
InChIInChI=1S/C13H20FIO2/c1-8-6-11(15)13(5-4-10(13)14)12(8,3)7-17-9(2)16/h8,10-11H,4-7H2,1-3H3/t8-,10?,11+,12+,13?/m0/s1
InChIKeyCOCIHCZYEPFNMM-TWFLLJKNSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate 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

[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
CID 166643255
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
(1-aminocyclopropyl)methyl acetate
CID 150213578
(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 85385549
(1-tert-butylcyclopropyl)methyl acetate
CID 89402636
[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate
CID 101354324
[(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 125113886
[2-oxo-2-(1,2,2,3-tetramethylcyclopentyl)ethyl] acetate
CID 2750743
[(1R,3S)-2,2-difluoro-1-methyl-3-(2-oxoethyl)cyclopropyl]methyl acetate
CID 166561330

Frequently Asked Questions

What is the IUPAC name of [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate?
The IUPAC name of [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate (CID 139473808) is [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate.
What is the SMILES notation for [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate?
The canonical SMILES for [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate is CC(=O)OC[C@]1(C)[C@@H](C)C[C@@H](I)C12CCC2F.
What is the InChIKey of [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate?
The InChIKey is COCIHCZYEPFNMM-TWFLLJKNSA-N. The full InChI is InChI=1S/C13H20FIO2/c1-8-6-11(15)13(5-4-10(13)14)12(8,3)7-17-9(2)16/h8,10-11H,4-7H2,1-3H3/t8-,10?,11+,12+,13?/m0/s1.
What are the key properties of [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate?
[(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate has a molecular weight of 354.20 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S,8R)-3-fluoro-5-iodo-7,8-dimethylspiro[3.4]octan-8-yl]methyl acetate is sourced from PubChem (CID 139473808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).