methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate

C19H25FO3Sn — CID 154449491

IUPACmethyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@]2(C=C([Sn](C)(C)C)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H16FO3.3CH3.Sn/c1-19-15(18)13-7-9-16(8-2-10-20-16)14(13)11-3-5-12(17)6-4-11;;;;/h3-6,8,13-14H,7,9-10H2,1H3;3*1H3;/t13-,14+,16+;;;;/m0..../s1
InChIKeyVEMSUBLORUGKBA-JQPQCISCSA-N
MW439.12 g/mol
LogP4.07
Rot. Bonds3

About methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate

methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate (PubChem CID 154449491) has the molecular formula C19H25FO3Sn and a molecular weight of 439.12 g/mol. Its IUPAC name is methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate
PubChem CID154449491
Molecular FormulaC19H25FO3Sn
Molecular Weight439.12 g/mol
Exact Mass440.08
IUPAC Namemethyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@]2(C=C([Sn](C)(C)C)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H16FO3.3CH3.Sn/c1-19-15(18)13-7-9-16(8-2-10-20-16)14(13)11-3-5-12(17)6-4-11;;;;/h3-6,8,13-14H,7,9-10H2,1H3;3*1H3;/t13-,14+,16+;;;;/m0..../s1
InChIKeyVEMSUBLORUGKBA-JQPQCISCSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.12
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 16087721
Methyl 2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate
CID 14677868
(5R,6S,7S)-6-(4-fluorophenyl)-3-(2,5-bis-(trifluoromethyl)phenyl)-1-oxaspiro[4.4]non-3-ene-7-carboxylic acid methyl ester
CID 15403245
(3S,5R,6S,7S)-6-(4-Fluorophenyl)-3-(2,5-bis-(trifluoromethyl)phenyl)-1-oxaspiro[4.4]nonane-7-carboxylic acid methyl ester
CID 15403246
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
CID 15403254
methyl (1R,2R,3S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 16087717
Methyl 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 18404440
3-(SR)-(Benzyloxy)-2-(RS)-(4-fluorophenyl)cyclopentane-1-(RS)-carboxylic acid
CID 18922350
methyl (1S,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 22885712
methyl (1S,2S,3S)-3-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 22885721
(1S,2S,3R)-2-(4-fluorophenyl)-3-phenylmethoxycyclopentane-1-carboxylic acid
CID 22885759
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 46862771

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The IUPAC name of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate (CID 154449491) is methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate.
What is the SMILES notation for methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The canonical SMILES for methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate is COC(=O)[C@H]1CC[C@]2(C=C([Sn](C)(C)C)CO2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The InChIKey is VEMSUBLORUGKBA-JQPQCISCSA-N. The full InChI is InChI=1S/C16H16FO3.3CH3.Sn/c1-19-15(18)13-7-9-16(8-2-10-20-16)14(13)11-3-5-12(17)6-4-11;;;;/h3-6,8,13-14H,7,9-10H2,1H3;3*1H3;/t13-,14+,16+;;;;/m0..../s1.
What are the key properties of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate has a molecular weight of 439.12 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate is sourced from PubChem (CID 154449491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).