[(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate

C22H29F3O9S — CID 129266079

IUPAC[(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate
SMILESCCOC1C(C)CC[C@@]2(OCC)C13OC(=O)C[C@]2(C)[C@H]1C(=O)C(OS(=O)(=O)C(F)(F)F)=C(C)C13O
InChIInChI=1S/C22H29F3O9S/c1-6-31-17-11(3)8-9-19(32-7-2)18(5)10-13(26)33-21(17,19)20(28)12(4)15(14(27)16(18)20)34-35(29,30)22(23,24)25/h11,16-17,28H,6-10H2,1-5H3/t11?,16-,17?,18-,19+,20?,21?/m1/s1
InChIKeyZKYDBXUKKQVFMW-XYADGGDZSA-N
MW526.53 g/mol
LogP2.37
Rot. Bonds6

About [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate

[(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate (PubChem CID 129266079) has the molecular formula C22H29F3O9S and a molecular weight of 526.53 g/mol. Its IUPAC name is [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate
PubChem CID129266079
Molecular FormulaC22H29F3O9S
Molecular Weight526.53 g/mol
Exact Mass526.15
IUPAC Name[(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate
SMILESCCOC1C(C)CC[C@@]2(OCC)C13OC(=O)C[C@]2(C)[C@H]1C(=O)C(OS(=O)(=O)C(F)(F)F)=C(C)C13O
InChIInChI=1S/C22H29F3O9S/c1-6-31-17-11(3)8-9-19(32-7-2)18(5)10-13(26)33-21(17,19)20(28)12(4)15(14(27)16(18)20)34-35(29,30)22(23,24)25/h11,16-17,28H,6-10H2,1-5H3/t11?,16-,17?,18-,19+,20?,21?/m1/s1
InChIKeyZKYDBXUKKQVFMW-XYADGGDZSA-N
XLogP2.37
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate (CID 129266079) is [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate is CCOC1C(C)CC[C@@]2(OCC)C13OC(=O)C[C@]2(C)[C@H]1C(=O)C(OS(=O)(=O)C(F)(F)F)=C(C)C13O.
What is the InChIKey of [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate?
The InChIKey is ZKYDBXUKKQVFMW-XYADGGDZSA-N. The full InChI is InChI=1S/C22H29F3O9S/c1-6-31-17-11(3)8-9-19(32-7-2)18(5)10-13(26)33-21(17,19)20(28)12(4)15(14(27)16(18)20)34-35(29,30)22(23,24)25/h11,16-17,28H,6-10H2,1-5H3/t11?,16-,17?,18-,19+,20?,21?/m1/s1.
What are the key properties of [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate?
[(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate has a molecular weight of 526.53 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R,8S)-8,12-diethoxy-2-hydroxy-3,7,11-trimethyl-5,14-dioxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 129266079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).