(1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one

C23H23FO6 — CID 70935880

IUPAC(1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one
SMILESCOc1cc2c(cc1CO)OC[C@H]1Oc3c(ccc4c3CC([18F])C(C)(C)O4)C(=O)[C@@H]21
InChIInChI=1S/C23H23FO6/c1-23(2)19(24)8-14-15(30-23)5-4-12-21(26)20-13-7-16(27-3)11(9-25)6-17(13)28-10-18(20)29-22(12)14/h4-7,18-20,25H,8-10H2,1-3H3/t18-,19?,20+/m1/s1/i24-1
InChIKeyWNBJIFFSWWEHRF-FEFXSSTKSA-N
MW413.43 g/mol
LogP3.36
Rot. Bonds2

About (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one

(1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one (PubChem CID 70935880) has the molecular formula C23H23FO6 and a molecular weight of 413.43 g/mol. Its IUPAC name is (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one.

Molecular Properties

Compound Name(1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one
PubChem CID70935880
Molecular FormulaC23H23FO6
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name(1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one
SMILESCOc1cc2c(cc1CO)OC[C@H]1Oc3c(ccc4c3CC([18F])C(C)(C)O4)C(=O)[C@@H]21
InChIInChI=1S/C23H23FO6/c1-23(2)19(24)8-14-15(30-23)5-4-12-21(26)20-13-7-16(27-3)11(9-25)6-17(13)28-10-18(20)29-22(12)14/h4-7,18-20,25H,8-10H2,1-3H3/t18-,19?,20+/m1/s1/i24-1
InChIKeyWNBJIFFSWWEHRF-FEFXSSTKSA-N
XLogP3.36
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one?
The IUPAC name of (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one (CID 70935880) is (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one.
What is the SMILES notation for (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one?
The canonical SMILES for (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one is COc1cc2c(cc1CO)OC[C@H]1Oc3c(ccc4c3CC([18F])C(C)(C)O4)C(=O)[C@@H]21.
What is the InChIKey of (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one?
The InChIKey is WNBJIFFSWWEHRF-FEFXSSTKSA-N. The full InChI is InChI=1S/C23H23FO6/c1-23(2)19(24)8-14-15(30-23)5-4-12-21(26)20-13-7-16(27-3)11(9-25)6-17(13)28-10-18(20)29-22(12)14/h4-7,18-20,25H,8-10H2,1-3H3/t18-,19?,20+/m1/s1/i24-1.
What are the key properties of (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one?
(1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one has a molecular weight of 413.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one is sourced from PubChem (CID 70935880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).