[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate

C19H29F3O5S — CID 11845772

IUPAC[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOCOCC[C@H]1CC[C@@H]2C[C@]3(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]3C[C@H]2C1
InChIInChI=1S/C19H29F3O5S/c1-18-11-14-4-3-13(7-8-26-12-25-2)9-15(14)10-16(18)5-6-17(18)27-28(23,24)19(20,21)22/h6,13-16H,3-5,7-12H2,1-2H3/t13-,14-,15-,16+,18+/m1/s1
InChIKeyZOAOHDDJDWTKQE-JLOCXQCDSA-N
MW426.50 g/mol
LogP4.60
Rot. Bonds7

About [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate

[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 11845772) has the molecular formula C19H29F3O5S and a molecular weight of 426.50 g/mol. Its IUPAC name is [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID11845772
Molecular FormulaC19H29F3O5S
Molecular Weight426.50 g/mol
Exact Mass426.17
IUPAC Name[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOCOCC[C@H]1CC[C@@H]2C[C@]3(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]3C[C@H]2C1
InChIInChI=1S/C19H29F3O5S/c1-18-11-14-4-3-13(7-8-26-12-25-2)9-15(14)10-16(18)5-6-17(18)27-28(23,24)19(20,21)22/h6,13-16H,3-5,7-12H2,1-2H3/t13-,14-,15-,16+,18+/m1/s1
InChIKeyZOAOHDDJDWTKQE-JLOCXQCDSA-N
XLogP4.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalene-1-carbonitrile
CID 11846146
[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
CID 90397222
[(3R,5S,8R,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 25068062
2-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-1-carboxylic acid
CID 18690119
[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate
CID 56993881
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
CID 19932518
[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 118679002
2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 159580066
[(10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 121403655
4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 158756842
[(3aS,3bR,9aR,9bS,11aS)-5,9a,11a-trimethyl-7-oxo-3a,3b,4,8,9,9b,10,11-octahydro-3H-cyclopenta[i]phenanthridin-1-yl] trifluoromethanesulfonate
CID 86641189
[(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate
CID 145187121

Frequently Asked Questions

What is the IUPAC name of [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate (CID 11845772) is [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate is COCOCC[C@H]1CC[C@@H]2C[C@]3(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]3C[C@H]2C1.
What is the InChIKey of [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is ZOAOHDDJDWTKQE-JLOCXQCDSA-N. The full InChI is InChI=1S/C19H29F3O5S/c1-18-11-14-4-3-13(7-8-26-12-25-2)9-15(14)10-16(18)5-6-17(18)27-28(23,24)19(20,21)22/h6,13-16H,3-5,7-12H2,1-2H3/t13-,14-,15-,16+,18+/m1/s1.
What are the key properties of [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate?
[(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 426.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4aR,6S,8aR,9aS)-6-[2-(methoxymethoxy)ethyl]-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydrocyclopenta[b]naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11845772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).