[(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate

C22H35F3O7S — CID 88584409

IUPAC[(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate
SMILESCOOCC[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]23)[C@@]1(C)CCOOC
InChIInChI=1S/C22H35F3O7S/c1-20(12-14-31-29-4)15(10-13-30-28-3)5-6-16-17-7-8-19(21(17,2)11-9-18(16)20)32-33(26,27)22(23,24)25/h8,15-18H,5-7,9-14H2,1-4H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyZFNLNOYOFGKPLO-ZKHIMWLXSA-N
MW500.58 g/mol
LogP5.14
Rot. Bonds10

About [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate

[(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate (PubChem CID 88584409) has the molecular formula C22H35F3O7S and a molecular weight of 500.58 g/mol. Its IUPAC name is [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate
PubChem CID88584409
Molecular FormulaC22H35F3O7S
Molecular Weight500.58 g/mol
Exact Mass500.21
IUPAC Name[(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate
SMILESCOOCC[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]23)[C@@]1(C)CCOOC
InChIInChI=1S/C22H35F3O7S/c1-20(12-14-31-29-4)15(10-13-30-28-3)5-6-16-17-7-8-19(21(17,2)11-9-18(16)20)32-33(26,27)22(23,24)25/h8,15-18H,5-7,9-14H2,1-4H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyZFNLNOYOFGKPLO-ZKHIMWLXSA-N
XLogP5.14
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate (CID 88584409) is [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate is COOCC[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]23)[C@@]1(C)CCOOC.
What is the InChIKey of [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate?
The InChIKey is ZFNLNOYOFGKPLO-ZKHIMWLXSA-N. The full InChI is InChI=1S/C22H35F3O7S/c1-20(12-14-31-29-4)15(10-13-30-28-3)5-6-16-17-7-8-19(21(17,2)11-9-18(16)20)32-33(26,27)22(23,24)25/h8,15-18H,5-7,9-14H2,1-4H3/t15-,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate?
[(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate has a molecular weight of 500.58 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-6,7-bis(2-methylperoxyethyl)-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88584409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).