[(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate

C22H29F3O5S — CID 101409545

IUPAC[(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(c(OC)c1C(C)C)C(OS(=O)(=O)C(F)(F)F)=C1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C22H29F3O5S/c1-12(2)15-14(28-6)11-13-16(17(15)29-7)18(30-31(26,27)22(23,24)25)19-20(3,4)9-8-10-21(13,19)5/h11-12H,8-10H2,1-7H3/t21-/m1/s1
InChIKeyCUOZUNLMRAUAJI-OAQYLSRUSA-N
MW462.53 g/mol
LogP5.89
Rot. Bonds5

About [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate

[(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate (PubChem CID 101409545) has the molecular formula C22H29F3O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate
PubChem CID101409545
Molecular FormulaC22H29F3O5S
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC Name[(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(c(OC)c1C(C)C)C(OS(=O)(=O)C(F)(F)F)=C1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C22H29F3O5S/c1-12(2)15-14(28-6)11-13-16(17(15)29-7)18(30-31(26,27)22(23,24)25)19-20(3,4)9-8-10-21(13,19)5/h11-12H,8-10H2,1-7H3/t21-/m1/s1
InChIKeyCUOZUNLMRAUAJI-OAQYLSRUSA-N
XLogP5.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 138975688
[3-(1-Adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
CID 162407443
3-Methoxy-17-(trifluoromethylsulfonyloxy)estra-1,3,5(10),16-tetraene
CID 10916719
1,3-dimethoxy-4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene
CID 169220725
(5-Methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
CID 10320577
(1,8-Dimethoxyanthracen-9-yl) trifluoromethanesulfonate
CID 15419856
(2,3,8-Trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl) trifluoromethanesulfonate
CID 134846154
[5-[(3,5-Dimethoxyphenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 135076776
(2,3,5-Trimethoxy-7-methylnaphthalen-1-yl) trifluoromethanesulfonate
CID 138976298
(4-Methoxy-2-propan-2-yloxyphenanthren-9-yl) trifluoromethanesulfonate
CID 139248181
[4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
CID 146161959
1-(2,4-dimethoxyphenyl)-5,7-dimethoxy-1,3-bis(trifluoromethyl)-2H-inden-3-ylium
CID 164667865

Frequently Asked Questions

What is the IUPAC name of [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate (CID 101409545) is [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate is COc1cc2c(c(OC)c1C(C)C)C(OS(=O)(=O)C(F)(F)F)=C1C(C)(C)CCC[C@@]12C.
What is the InChIKey of [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate?
The InChIKey is CUOZUNLMRAUAJI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29F3O5S/c1-12(2)15-14(28-6)11-13-16(17(15)29-7)18(30-31(26,27)22(23,24)25)19-20(3,4)9-8-10-21(13,19)5/h11-12H,8-10H2,1-7H3/t21-/m1/s1.
What are the key properties of [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate?
[(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate has a molecular weight of 462.53 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-6,8-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluoren-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 101409545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).