1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone

C24H34BrFO5 — CID 22795561

IUPAC1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CC5OC[C@@]6(CC[C@H](O)C[C@]56Br)[C@H]4CC[C@]3(C)[C@]2(C(=O)CF)O1
InChIInChI=1S/C24H34BrFO5/c1-20(2)30-19-9-16-14-8-18-23(25)10-13(27)4-7-22(23,12-29-18)15(14)5-6-21(16,3)24(19,31-20)17(28)11-26/h13-16,18-19,27H,4-12H2,1-3H3/t13-,14+,15-,16-,18?,19+,21-,22-,23-,24+/m0/s1
InChIKeyIOVLOOGWHCTWSS-WIFIGNOASA-N
MW501.43 g/mol
LogP3.94
Rot. Bonds2

About 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone

1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone (PubChem CID 22795561) has the molecular formula C24H34BrFO5 and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone
PubChem CID22795561
Molecular FormulaC24H34BrFO5
Molecular Weight501.43 g/mol
Exact Mass500.16
IUPAC Name1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CC5OC[C@@]6(CC[C@H](O)C[C@]56Br)[C@H]4CC[C@]3(C)[C@]2(C(=O)CF)O1
InChIInChI=1S/C24H34BrFO5/c1-20(2)30-19-9-16-14-8-18-23(25)10-13(27)4-7-22(23,12-29-18)15(14)5-6-21(16,3)24(19,31-20)17(28)11-26/h13-16,18-19,27H,4-12H2,1-3H3/t13-,14+,15-,16-,18?,19+,21-,22-,23-,24+/m0/s1
InChIKeyIOVLOOGWHCTWSS-WIFIGNOASA-N
XLogP3.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone?
The IUPAC name of 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone (CID 22795561) is 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone?
The canonical SMILES for 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone is CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC5OC[C@@]6(CC[C@H](O)C[C@]56Br)[C@H]4CC[C@]3(C)[C@]2(C(=O)CF)O1.
What is the InChIKey of 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone?
The InChIKey is IOVLOOGWHCTWSS-WIFIGNOASA-N. The full InChI is InChI=1S/C24H34BrFO5/c1-20(2)30-19-9-16-14-8-18-23(25)10-13(27)4-7-22(23,12-29-18)15(14)5-6-21(16,3)24(19,31-20)17(28)11-26/h13-16,18-19,27H,4-12H2,1-3H3/t13-,14+,15-,16-,18?,19+,21-,22-,23-,24+/m0/s1.
What are the key properties of 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone?
1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone has a molecular weight of 501.43 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone is sourced from PubChem (CID 22795561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).