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

C19H27F3O4S2 — CID 15359800

IUPAC[(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OCS(Cc1ccccc1)(OS(=O)(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C19H27F3O4S2/c1-14-9-10-16-17(11-14)25-13-27(18(16,2)3,12-15-7-5-4-6-8-15)26-28(23,24)19(20,21)22/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16-,17-/m1/s1
InChIKeyHZDSKOYVMMDYDG-DJIMGWMZSA-N
MW440.55 g/mol
LogP5.34
Rot. Bonds4

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

[(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-yl] trifluoromethanesulfonate (PubChem CID 15359800) 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-yl] 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-yl] trifluoromethanesulfonate
PubChem CID15359800
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-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OCS(Cc1ccccc1)(OS(=O)(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C19H27F3O4S2/c1-14-9-10-16-17(11-14)25-13-27(18(16,2)3,12-15-7-5-4-6-8-15)26-28(23,24)19(20,21)22/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16-,17-/m1/s1
InChIKeyHZDSKOYVMMDYDG-DJIMGWMZSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-yl] 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-yl] 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-yl] trifluoromethanesulfonate (CID 15359800) is [(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-yl] 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-yl] 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-yl] trifluoromethanesulfonate is C[C@@H]1CC[C@@H]2[C@@H](C1)OCS(Cc1ccccc1)(OS(=O)(=O)C(F)(F)F)C2(C)C.
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-yl] trifluoromethanesulfonate?
The InChIKey is HZDSKOYVMMDYDG-DJIMGWMZSA-N. The full InChI is InChI=1S/C19H27F3O4S2/c1-14-9-10-16-17(11-14)25-13-27(18(16,2)3,12-15-7-5-4-6-8-15)26-28(23,24)19(20,21)22/h4-8,14,16-17H,9-13H2,1-3H3/t14-,16-,17-/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-yl] trifluoromethanesulfonate?
[(4aR,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-3-yl] trifluoromethanesulfonate has a molecular weight of 440.55 g/mol, XLogP of 5.34, 4 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-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15359800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).