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

C46H69F3O7SSi2 — CID 164952013

IUPAC5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-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(CCCCCCC)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.C23H34O2/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;1-5-6-7-8-9-10-18-14-21(24)23(22(25)15-18)20-13-17(4)11-12-19(20)16(2)3/h12-14,18-19H,1,10-11H2,2-9H3;13-15,19-20,24-25H,2,5-12H2,1,3-4H3/t18-,19+;19-,20+/m11/s1
InChIKeyAQTYAEDUYUHKIE-ONOQGILESA-N
MW879.28 g/mol
LogP13.99
Rot. Bonds16

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

5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 164952013) has the molecular formula C46H69F3O7SSi2 and a molecular weight of 879.28 g/mol. Its IUPAC name is 5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
PubChem CID164952013
Molecular FormulaC46H69F3O7SSi2
Molecular Weight879.28 g/mol
Exact Mass878.43
IUPAC Name5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-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(CCCCCCC)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.C23H34O2/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;1-5-6-7-8-9-10-18-14-21(24)23(22(25)15-18)20-13-17(4)11-12-19(20)16(2)3/h12-14,18-19H,1,10-11H2,2-9H3;13-15,19-20,24-25H,2,5-12H2,1,3-4H3/t18-,19+;19-,20+/m11/s1
InChIKeyAQTYAEDUYUHKIE-ONOQGILESA-N
XLogP13.99
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.28
LogP ≤ 513.99
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-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-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

3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]phenyl trifluoromethanesulfonate
CID 154722034
2-[(5S,10S)-11-[3,5-bis(oxidanyl)phenyl]-10-methyl-undecan-5-yl]-5-[(2S,7R)-7-fluoranyl-2-methyl-undecyl]benzene-1,3-diol
CID 162624733
2-[(1R,6R)-3-Methyl-6-(prop-1-en-2-yl)cyclohex-2-enyl]-5-pentylbenzene-1,3-diol
CID 117679445
3-[Tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenol;[3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl] trifluoromethanesulfonate
CID 89826197
[3,5-dihydroxy-4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate
CID 155318974
[3,5-dihydroxy-4-[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate
CID 155318976
[3,5-dihydroxy-4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl] trifluoromethanesulfonate
CID 155724355
[4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
CID 155724358
[4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
CID 155724374
[3,5-Dihydroxy-4-(3-methylcyclohex-2-en-1-yl)phenyl] trifluoromethanesulfinate;prop-1-ene
CID 155724385
[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
CID 155724405
2-[(1R,6R)-3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-3-[[1,3,3,3-tetramethyl-1-[(trimethylsilyl)oxy]-1-disiloxanyl]oxy]phenol
CID 156626373

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of 5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (CID 164952013) is 5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-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-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for 5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-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(CCCCCCC)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-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is AQTYAEDUYUHKIE-ONOQGILESA-N. The full InChI is InChI=1S/C23H35F3O5SSi2.C23H34O2/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;1-5-6-7-8-9-10-18-14-21(24)23(22(25)15-18)20-13-17(4)11-12-19(20)16(2)3/h12-14,18-19H,1,10-11H2,2-9H3;13-15,19-20,24-25H,2,5-12H2,1,3-4H3/t18-,19+;19-,20+/m11/s1.
What are the key properties of 5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?
5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 879.28 g/mol, XLogP of 13.99, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;[4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 164952013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).