[(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate

C24H22F3NO5S — CID 11260419

IUPAC[(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@]2(C#N)C[C@@H]3CC(OS(=O)(=O)C(F)(F)F)=C[C@@H]3C2)cc1OCc1ccccc1
InChIInChI=1S/C24H22F3NO5S/c1-31-21-8-7-19(11-22(21)32-14-16-5-3-2-4-6-16)23(15-28)12-17-9-20(10-18(17)13-23)33-34(29,30)24(25,26)27/h2-9,11,17-18H,10,12-14H2,1H3/t17-,18+,23-/m1/s1
InChIKeyOLLNSOXSURDFTD-IEGUWTFLSA-N
MW493.50 g/mol
LogP5.22
Rot. Bonds7

About [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate

[(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate (PubChem CID 11260419) has the molecular formula C24H22F3NO5S and a molecular weight of 493.50 g/mol. Its IUPAC name is [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate
PubChem CID11260419
Molecular FormulaC24H22F3NO5S
Molecular Weight493.50 g/mol
Exact Mass493.12
IUPAC Name[(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@]2(C#N)C[C@@H]3CC(OS(=O)(=O)C(F)(F)F)=C[C@@H]3C2)cc1OCc1ccccc1
InChIInChI=1S/C24H22F3NO5S/c1-31-21-8-7-19(11-22(21)32-14-16-5-3-2-4-6-16)23(15-28)12-17-9-20(10-18(17)13-23)33-34(29,30)24(25,26)27/h2-9,11,17-18H,10,12-14H2,1H3/t17-,18+,23-/m1/s1
InChIKeyOLLNSOXSURDFTD-IEGUWTFLSA-N
XLogP5.22
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(3aS,7aR)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3,3a,4,7,7a-hexahydroindene-2-carbonitrile
CID 11739873
5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 85432081
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 11197828
5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 72752776
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
CID 155087969
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
benzyl 2-[3-[4-(1-cyanocyclopropyl)-2-methoxyphenyl]imidazo[1,5-a]pyrimidin-6-yl]-2-fluoropropanoate
CID 170266046

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate (CID 11260419) is [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate is COc1ccc([C@@]2(C#N)C[C@@H]3CC(OS(=O)(=O)C(F)(F)F)=C[C@@H]3C2)cc1OCc1ccccc1.
What is the InChIKey of [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate?
The InChIKey is OLLNSOXSURDFTD-IEGUWTFLSA-N. The full InChI is InChI=1S/C24H22F3NO5S/c1-31-21-8-7-19(11-22(21)32-14-16-5-3-2-4-6-16)23(15-28)12-17-9-20(10-18(17)13-23)33-34(29,30)24(25,26)27/h2-9,11,17-18H,10,12-14H2,1H3/t17-,18+,23-/m1/s1.
What are the key properties of [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate?
[(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate has a molecular weight of 493.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6aR)-5-cyano-5-(4-methoxy-3-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-pentalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11260419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).