[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

C47H63F3O7SSi2 — CID 164976817

IUPAC[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
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCc2ccccc2)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/C24H28O2.C23H35F3O5SSi2/c1-16(2)20-12-9-17(3)13-21(20)24-22(25)14-19(15-23(24)26)11-10-18-7-5-4-6-8-18;1-15(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/h4-8,13-15,20-21,25-26H,1,9-12H2,2-3H3;12-14,18-19H,1,10-11H2,2-9H3/t20-,21+;18-,19+/m00/s1
InChIKeyDXGAASZIBPMPQC-NJCNPLIDSA-N
MW885.25 g/mol
LogP13.26
Rot. Bonds13

About [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

[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 (PubChem CID 164976817) has the molecular formula C47H63F3O7SSi2 and a molecular weight of 885.25 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164976817
Molecular FormulaC47H63F3O7SSi2
Molecular Weight885.25 g/mol
Exact Mass884.38
IUPAC Name[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
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCc2ccccc2)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/C24H28O2.C23H35F3O5SSi2/c1-16(2)20-12-9-17(3)13-21(20)24-22(25)14-19(15-23(24)26)11-10-18-7-5-4-6-8-18;1-15(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/h4-8,13-15,20-21,25-26H,1,9-12H2,2-3H3;12-14,18-19H,1,10-11H2,2-9H3/t20-,21+;18-,19+/m00/s1
InChIKeyDXGAASZIBPMPQC-NJCNPLIDSA-N
XLogP13.26
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.25
LogP ≤ 513.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCc2ccccc2)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 [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?
The InChIKey is DXGAASZIBPMPQC-NJCNPLIDSA-N. The full InChI is InChI=1S/C24H28O2.C23H35F3O5SSi2/c1-16(2)20-12-9-17(3)13-21(20)24-22(25)14-19(15-23(24)26)11-10-18-7-5-4-6-8-18;1-15(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/h4-8,13-15,20-21,25-26H,1,9-12H2,2-3H3;12-14,18-19H,1,10-11H2,2-9H3/t20-,21+;18-,19+/m00/s1.
What are the key properties of [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?
[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 has a molecular weight of 885.25 g/mol, XLogP of 13.26, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164976817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).