(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate

C19H27F3O4S2 — CID 10993890

IUPAC(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OC[S+](Cc1ccccc1)C2(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H27OS.CHF3O3S/c1-14-9-10-16-17(11-14)19-13-20(18(16,2)3)12-15-7-5-4-6-8-15;2-1(3,4)8(5,6)7/h4-8,14,16-17H,9-13H2,1-3H3;(H,5,6,7)/q+1;/p-1/t14-,16-,17-,20?;/m1./s1
InChIKeyMQNOLBMXOAOXBQ-MYAUSQTBSA-M
MW440.55 g/mol
LogP4.43
Rot. Bonds2

About (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate

(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate (PubChem CID 10993890) has the molecular formula C19H27F3O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate
PubChem CID10993890
Molecular FormulaC19H27F3O4S2
Molecular Weight440.55 g/mol
Exact Mass440.13
IUPAC Name(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OC[S+](Cc1ccccc1)C2(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H27OS.CHF3O3S/c1-14-9-10-16-17(11-14)19-13-20(18(16,2)3)12-15-7-5-4-6-8-15;2-1(3,4)8(5,6)7/h4-8,14,16-17H,9-13H2,1-3H3;(H,5,6,7)/q+1;/p-1/t14-,16-,17-,20?;/m1./s1
InChIKeyMQNOLBMXOAOXBQ-MYAUSQTBSA-M
XLogP4.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate?
The IUPAC name of (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate (CID 10993890) is (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate?
The canonical SMILES for (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate is C[C@@H]1CC[C@@H]2[C@@H](C1)OC[S+](Cc1ccccc1)C2(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate?
The InChIKey is MQNOLBMXOAOXBQ-MYAUSQTBSA-M. The full InChI is InChI=1S/C18H27OS.CHF3O3S/c1-14-9-10-16-17(11-14)19-13-20(18(16,2)3)12-15-7-5-4-6-8-15;2-1(3,4)8(5,6)7/h4-8,14,16-17H,9-13H2,1-3H3;(H,5,6,7)/q+1;/p-1/t14-,16-,17-,20?;/m1./s1.
What are the key properties of (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate?
(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate has a molecular weight of 440.55 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10993890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).