S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

C30H31F3O6S — CID 89029414

About S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 89029414) has the molecular formula C30H31F3O6S and a molecular weight of 576.63 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

Molecular Properties

• Compound Name: S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• PubChem CID: 89029414
• Molecular Formula: C30H31F3O6S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.18
• IUPAC Name: S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4OC(C5Cc6ccccc6O5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C30H31F3O6S/c1-27-8-7-16(34)10-19(27)20(32)11-18-17-12-24-30(26(36)40-14-31,28(17,2)13-23(35)29(18,27)33)39-25(38-24)22-9-15-5-3-4-6-21(15)37-22/h3-8,10,17-18,20,22-25,35H,9,11-14H2,1-2H3/t17-,18-,20-,22?,23-,24+,25?,27-,28-,29-,30-/m0/s1
• InChIKey: MEBWEUUBZZOKRL-CHSAMVMWSA-N
• XLogP: 4.59
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The IUPAC name of S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 89029414) is S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

What is the SMILES notation for S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The canonical SMILES for S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4OC(C5Cc6ccccc6O5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The InChIKey is MEBWEUUBZZOKRL-CHSAMVMWSA-N. The full InChI is InChI=1S/C30H31F3O6S/c1-27-8-7-16(34)10-19(27)20(32)11-18-17-12-24-30(26(36)40-14-31,28(17,2)13-23(35)29(18,27)33)39-25(38-24)22-9-15-5-3-4-6-21(15)37-22/h3-8,10,17-18,20,22-25,35H,9,11-14H2,1-2H3/t17-,18-,20-,22?,23-,24+,25?,27-,28-,29-,30-/m0/s1.

What are the key properties of S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 576.63 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-(2,3-dihydro-1-benzofuran-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 89029414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).