(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate

C28H29F3O7S — CID 155550621

IUPAC(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CCCC2
InChIInChI=1S/C28H29F3O7S/c1-34-24-15-8-19-5-3-4-6-22(10-7-20-9-16-25(35-2)27(18-20)36-26(24)17-19)38-39(32,33)23-13-11-21(12-14-23)37-28(29,30)31/h8-9,11-18,22H,3-7,10H2,1-2H3
InChIKeyUZUHPQHOVCJWIV-UHFFFAOYSA-N
MW566.59 g/mol
LogP6.83
Rot. Bonds6

About (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate

(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate (PubChem CID 155550621) has the molecular formula C28H29F3O7S and a molecular weight of 566.59 g/mol. Its IUPAC name is (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate
PubChem CID155550621
Molecular FormulaC28H29F3O7S
Molecular Weight566.59 g/mol
Exact Mass566.16
IUPAC Name(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CCCC2
InChIInChI=1S/C28H29F3O7S/c1-34-24-15-8-19-5-3-4-6-22(10-7-20-9-16-25(35-2)27(18-20)36-26(24)17-19)38-39(32,33)23-13-11-21(12-14-23)37-28(29,30)31/h8-9,11-18,22H,3-7,10H2,1-2H3
InChIKeyUZUHPQHOVCJWIV-UHFFFAOYSA-N
XLogP6.83
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate (CID 155550621) is (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate is COc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CCCC2.
What is the InChIKey of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate?
The InChIKey is UZUHPQHOVCJWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O7S/c1-34-24-15-8-19-5-3-4-6-22(10-7-20-9-16-25(35-2)27(18-20)36-26(24)17-19)38-39(32,33)23-13-11-21(12-14-23)37-28(29,30)31/h8-9,11-18,22H,3-7,10H2,1-2H3.
What are the key properties of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate?
(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate has a molecular weight of 566.59 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) 4-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 155550621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).