1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone

C24H36BrFO4 — CID 11887360

IUPAC1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone
SMILESCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@@H](F)[C@@]4(Br)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C24H36BrFO4/c1-13(27)24-19(29-20(2,3)30-24)11-17-15-10-18(26)23(25)12-14(28)6-8-21(23,4)16(15)7-9-22(17,24)5/h14-19,28H,6-12H2,1-5H3/t14-,15+,16-,17-,18+,19+,21+,22-,23-,24+/m0/s1
InChIKeyFSDYSWOQSSJSKC-ZPTRIARQSA-N
MW487.45 g/mol
LogP4.94
Rot. Bonds1

About 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone

1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone (PubChem CID 11887360) has the molecular formula C24H36BrFO4 and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone
PubChem CID11887360
Molecular FormulaC24H36BrFO4
Molecular Weight487.45 g/mol
Exact Mass486.18
IUPAC Name1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone
SMILESCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@@H](F)[C@@]4(Br)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C24H36BrFO4/c1-13(27)24-19(29-20(2,3)30-24)11-17-15-10-18(26)23(25)12-14(28)6-8-21(23,4)16(15)7-9-22(17,24)5/h14-19,28H,6-12H2,1-5H3/t14-,15+,16-,17-,18+,19+,21+,22-,23-,24+/m0/s1
InChIKeyFSDYSWOQSSJSKC-ZPTRIARQSA-N
XLogP4.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone (CID 11887360) is 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone is CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@@H](F)[C@@]4(Br)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone?
The InChIKey is FSDYSWOQSSJSKC-ZPTRIARQSA-N. The full InChI is InChI=1S/C24H36BrFO4/c1-13(27)24-19(29-20(2,3)30-24)11-17-15-10-18(26)23(25)12-14(28)6-8-21(23,4)16(15)7-9-22(17,24)5/h14-19,28H,6-12H2,1-5H3/t14-,15+,16-,17-,18+,19+,21+,22-,23-,24+/m0/s1.
What are the key properties of 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone?
1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone has a molecular weight of 487.45 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,8S,9S,12S,13R,16S,18R,19R)-18-bromo-19-fluoro-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethanone is sourced from PubChem (CID 11887360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).