[(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate

C22H23F3O11S — CID 134941511

IUPAC[(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate
SMILESCOCOc1c2c(c(OCOC)c3c(OC)cc(OS(=O)(=O)C(F)(F)F)cc13)[C@@H]1OC(=O)C[C@@H]1O[C@H]2C
InChIInChI=1S/C22H23F3O11S/c1-10-16-18(20-14(34-10)7-15(26)35-20)21(33-9-30-3)17-12(19(16)32-8-29-2)5-11(6-13(17)31-4)36-37(27,28)22(23,24)25/h5-6,10,14,20H,7-9H2,1-4H3/t10-,14-,20+/m0/s1
InChIKeyGOSFQLJBKFDYDX-ZNUZLIQOSA-N
MW552.48 g/mol
LogP3.49
Rot. Bonds9

About [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate

[(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate (PubChem CID 134941511) has the molecular formula C22H23F3O11S and a molecular weight of 552.48 g/mol. Its IUPAC name is [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate
PubChem CID134941511
Molecular FormulaC22H23F3O11S
Molecular Weight552.48 g/mol
Exact Mass552.09
IUPAC Name[(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate
SMILESCOCOc1c2c(c(OCOC)c3c(OC)cc(OS(=O)(=O)C(F)(F)F)cc13)[C@@H]1OC(=O)C[C@@H]1O[C@H]2C
InChIInChI=1S/C22H23F3O11S/c1-10-16-18(20-14(34-10)7-15(26)35-20)21(33-9-30-3)17-12(19(16)32-8-29-2)5-11(6-13(17)31-4)36-37(27,28)22(23,24)25/h5-6,10,14,20H,7-9H2,1-4H3/t10-,14-,20+/m0/s1
InChIKeyGOSFQLJBKFDYDX-ZNUZLIQOSA-N
XLogP3.49
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate (CID 134941511) is [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate is COCOc1c2c(c(OCOC)c3c(OC)cc(OS(=O)(=O)C(F)(F)F)cc13)[C@@H]1OC(=O)C[C@@H]1O[C@H]2C.
What is the InChIKey of [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate?
The InChIKey is GOSFQLJBKFDYDX-ZNUZLIQOSA-N. The full InChI is InChI=1S/C22H23F3O11S/c1-10-16-18(20-14(34-10)7-15(26)35-20)21(33-9-30-3)17-12(19(16)32-8-29-2)5-11(6-13(17)31-4)36-37(27,28)22(23,24)25/h5-6,10,14,20H,7-9H2,1-4H3/t10-,14-,20+/m0/s1.
What are the key properties of [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate?
[(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate has a molecular weight of 552.48 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S,15S,17S)-7-methoxy-2,9-bis(methoxymethoxy)-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134941511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).