[(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate

C26H25FO5S — CID 58948718

IUPAC[(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1c2ccccc2[C@H]2C[C@H](COS(=O)(=O)c3ccc(C)cc3)O[C@@H]2c2cc(F)ccc21
InChIInChI=1S/C26H25FO5S/c1-16-7-10-19(11-8-16)33(28,29)31-15-18-14-24-20-5-3-4-6-21(20)25(30-2)22-12-9-17(27)13-23(22)26(24)32-18/h3-13,18,24-26H,14-15H2,1-2H3/t18-,24-,25?,26-/m1/s1
InChIKeyHTCOEWBCINZSGN-LQCXPVAGSA-N
MW468.55 g/mol
LogP5.20
Rot. Bonds5

About [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate

[(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58948718) has the molecular formula C26H25FO5S and a molecular weight of 468.55 g/mol. Its IUPAC name is [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID58948718
Molecular FormulaC26H25FO5S
Molecular Weight468.55 g/mol
Exact Mass468.14
IUPAC Name[(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1c2ccccc2[C@H]2C[C@H](COS(=O)(=O)c3ccc(C)cc3)O[C@@H]2c2cc(F)ccc21
InChIInChI=1S/C26H25FO5S/c1-16-7-10-19(11-8-16)33(28,29)31-15-18-14-24-20-5-3-4-6-21(20)25(30-2)22-12-9-17(27)13-23(22)26(24)32-18/h3-13,18,24-26H,14-15H2,1-2H3/t18-,24-,25?,26-/m1/s1
InChIKeyHTCOEWBCINZSGN-LQCXPVAGSA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate (CID 58948718) is [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate is COC1c2ccccc2[C@H]2C[C@H](COS(=O)(=O)c3ccc(C)cc3)O[C@@H]2c2cc(F)ccc21.
What is the InChIKey of [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HTCOEWBCINZSGN-LQCXPVAGSA-N. The full InChI is InChI=1S/C26H25FO5S/c1-16-7-10-19(11-8-16)33(28,29)31-15-18-14-24-20-5-3-4-6-21(20)25(30-2)22-12-9-17(27)13-23(22)26(24)32-18/h3-13,18,24-26H,14-15H2,1-2H3/t18-,24-,25?,26-/m1/s1.
What are the key properties of [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 468.55 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58948718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).