[(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate

C26H25FO4S — CID 89258942

IUPAC[(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate
SMILESC=C1c2ccccc2[C@H]2C[C@H](COS(=O)(=O)c3ccc(C)cc3)O[C@@H]2C2C=C(F)C=CC12
InChIInChI=1S/C26H25FO4S/c1-16-7-10-20(11-8-16)32(28,29)30-15-19-14-25-23-6-4-3-5-21(23)17(2)22-12-9-18(27)13-24(22)26(25)31-19/h3-13,19,22,24-26H,2,14-15H2,1H3/t19-,22?,24?,25-,26-/m1/s1
InChIKeyDWTZXBOFKCILAD-GVATVRQOSA-N
MW452.55 g/mol
LogP5.32
Rot. Bonds4

About [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate

[(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 89258942) has the molecular formula C26H25FO4S and a molecular weight of 452.55 g/mol. Its IUPAC name is [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID89258942
Molecular FormulaC26H25FO4S
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Name[(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate
SMILESC=C1c2ccccc2[C@H]2C[C@H](COS(=O)(=O)c3ccc(C)cc3)O[C@@H]2C2C=C(F)C=CC12
InChIInChI=1S/C26H25FO4S/c1-16-7-10-20(11-8-16)32(28,29)30-15-19-14-25-23-6-4-3-5-21(23)17(2)22-12-9-18(27)13-24(22)26(25)31-19/h3-13,19,22,24-26H,2,14-15H2,1H3/t19-,22?,24?,25-,26-/m1/s1
InChIKeyDWTZXBOFKCILAD-GVATVRQOSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate (CID 89258942) is [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate is C=C1c2ccccc2[C@H]2C[C@H](COS(=O)(=O)c3ccc(C)cc3)O[C@@H]2C2C=C(F)C=CC12.
What is the InChIKey of [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DWTZXBOFKCILAD-GVATVRQOSA-N. The full InChI is InChI=1S/C26H25FO4S/c1-16-7-10-20(11-8-16)32(28,29)30-15-19-14-25-23-6-4-3-5-21(23)17(2)22-12-9-18(27)13-24(22)26(25)31-19/h3-13,19,22,24-26H,2,14-15H2,1H3/t19-,22?,24?,25-,26-/m1/s1.
What are the key properties of [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate?
[(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 452.55 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6R)-17-fluoro-13-methylidene-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-7,9,11,15,17-pentaen-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89258942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).