[(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate

C24H25F3O4S — CID 15120848

IUPAC[(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1Cc2cc(OC)ccc2C2=C1c1ccc(OS(=O)(=O)C(F)(F)F)cc1C[C@@H]2CC
InChIInChI=1S/C24H25F3O4S/c1-4-14-10-16-12-18(30-3)6-8-20(16)22-15(5-2)11-17-13-19(7-9-21(17)23(14)22)31-32(28,29)24(25,26)27/h6-9,12-15H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyGBRGDEBFVCTLNP-CABCVRRESA-N
MW466.52 g/mol
LogP6.00
Rot. Bonds5

About [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate

[(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate (PubChem CID 15120848) has the molecular formula C24H25F3O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate
PubChem CID15120848
Molecular FormulaC24H25F3O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name[(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1Cc2cc(OC)ccc2C2=C1c1ccc(OS(=O)(=O)C(F)(F)F)cc1C[C@@H]2CC
InChIInChI=1S/C24H25F3O4S/c1-4-14-10-16-12-18(30-3)6-8-20(16)22-15(5-2)11-17-13-19(7-9-21(17)23(14)22)31-32(28,29)24(25,26)27/h6-9,12-15H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyGBRGDEBFVCTLNP-CABCVRRESA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 71543609
6-[4-(Trifluoromethoxy)phenyl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729381
5-Methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145957354
1,2,3,4-Tetrahydro-6-methoxy-1-phenylnaphthalene
CID 10977504
1-(3-Methoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 138512234
2-(Difluoromethoxy)naphthalene
CID 1519585
1,1'-Biphenyl, 4'-methoxy-2-(trifluoromethyl)-
CID 11253763
(1R)-7-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 59377464
(1S)-7-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 59377466
(E)-11,12-Dimethoxy-8-methyl-10-methylene-5,6,9,10-tetrahydrodibenzo[a,c][10]annulen-3-yl trifluoromethanesulfonate
CID 66557209
1-methoxy-3-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]benzene
CID 70685746
1-Butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene
CID 10946762

Frequently Asked Questions

What is the IUPAC name of [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate (CID 15120848) is [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate is CC[C@@H]1Cc2cc(OC)ccc2C2=C1c1ccc(OS(=O)(=O)C(F)(F)F)cc1C[C@@H]2CC.
What is the InChIKey of [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate?
The InChIKey is GBRGDEBFVCTLNP-CABCVRRESA-N. The full InChI is InChI=1S/C24H25F3O4S/c1-4-14-10-16-12-18(30-3)6-8-20(16)22-15(5-2)11-17-13-19(7-9-21(17)23(14)22)31-32(28,29)24(25,26)27/h6-9,12-15H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate?
[(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate has a molecular weight of 466.52 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15120848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).