5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate

C45H67F3O7SSi2 — CID 164980657

IUPAC5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCC)cc1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C
InChIInChI=1S/C23H35F3O5SSi2.C22H32O2/c1-15(2)18-11-10-16(3)12-19(18)22-20(30-33(4,5)6)13-17(14-21(22)31-34(7,8)9)29-32(27,28)23(24,25)26;1-5-6-7-8-9-17-13-20(23)22(21(24)14-17)19-12-16(4)10-11-18(19)15(2)3/h12-14,18-19H,1,10-11H2,2-9H3;12-14,18-19,23-24H,2,5-11H2,1,3-4H3/t2*18-,19+/m00/s1
InChIKeyFKXRLOVRPXKYOA-UYBUCJAWSA-N
MW865.26 g/mol
LogP13.60
Rot. Bonds15

About 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate

5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 164980657) has the molecular formula C45H67F3O7SSi2 and a molecular weight of 865.26 g/mol. Its IUPAC name is 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
PubChem CID164980657
Molecular FormulaC45H67F3O7SSi2
Molecular Weight865.26 g/mol
Exact Mass864.41
IUPAC Name5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCC)cc1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C
InChIInChI=1S/C23H35F3O5SSi2.C22H32O2/c1-15(2)18-11-10-16(3)12-19(18)22-20(30-33(4,5)6)13-17(14-21(22)31-34(7,8)9)29-32(27,28)23(24,25)26;1-5-6-7-8-9-17-13-20(23)22(21(24)14-17)19-12-16(4)10-11-18(19)15(2)3/h12-14,18-19H,1,10-11H2,2-9H3;12-14,18-19,23-24H,2,5-11H2,1,3-4H3/t2*18-,19+/m00/s1
InChIKeyFKXRLOVRPXKYOA-UYBUCJAWSA-N
XLogP13.60
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.26
LogP ≤ 513.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
CID 164976817
[4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
CID 155724374
trimethyl-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-trimethylsilyloxyphenoxy]silane
CID 553932
dichloromethane;[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate;[4-[(1R,6R)-3-methyl-6-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)cyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
CID 167570033
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine
CID 175947450
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol
CID 164543723
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (CID 164980657) is 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCC)cc1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C.
What is the InChIKey of 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is FKXRLOVRPXKYOA-UYBUCJAWSA-N. The full InChI is InChI=1S/C23H35F3O5SSi2.C22H32O2/c1-15(2)18-11-10-16(3)12-19(18)22-20(30-33(4,5)6)13-17(14-21(22)31-34(7,8)9)29-32(27,28)23(24,25)26;1-5-6-7-8-9-17-13-20(23)22(21(24)14-17)19-12-16(4)10-11-18(19)15(2)3/h12-14,18-19H,1,10-11H2,2-9H3;12-14,18-19,23-24H,2,5-11H2,1,3-4H3/t2*18-,19+/m00/s1.
What are the key properties of 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 865.26 g/mol, XLogP of 13.60, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 164980657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).