CID 157194320

C23H30BrF4Na3O15S2 — CID 157194320

IUPAC—
SMILESCC[C@H]1OC(OC(C)=O)[C@H](O)C1(F)F.CC[C@H]1OC(OC(C)=O)[C@H](OCc2ccccc2)C1(F)F.O=S(=O)=S(=O)=O.[Na+].[Na][Na].[O-][Br+2]([O-])[O-]
InChIInChI=1S/C15H18F2O4.C8H12F2O4.BrO3.3Na.O4S2/c1-3-12-15(16,17)13(14(21-12)20-10(2)18)19-9-11-7-5-4-6-8-11;1-3-5-8(9,10)6(12)7(14-5)13-4(2)11;2-1(3)4;;;;1-5(2)6(3)4/h4-8,12-14H,3,9H2,1-2H3;5-7,12H,3H2,1-2H3;;;;;/q;;-1;;;+1;/t12-,13+,14?;5-,6+,7?;;;;;/m11...../s1
InChIKeyAQBIOZLRYPDQPI-QIAMHXAISA-N
MW835.48 g/mol
LogP-5.08
Rot. Bonds7

About CID 157194320

CID 157194320 (PubChem CID 157194320) has the molecular formula C23H30BrF4Na3O15S2 and a molecular weight of 835.48 g/mol.

Molecular Properties

Compound NameCID 157194320
PubChem CID157194320
Molecular FormulaC23H30BrF4Na3O15S2
Molecular Weight835.48 g/mol
Exact Mass833.98
IUPAC Name—
SMILESCC[C@H]1OC(OC(C)=O)[C@H](O)C1(F)F.CC[C@H]1OC(OC(C)=O)[C@H](OCc2ccccc2)C1(F)F.O=S(=O)=S(=O)=O.[Na+].[Na][Na].[O-][Br+2]([O-])[O-]
InChIInChI=1S/C15H18F2O4.C8H12F2O4.BrO3.3Na.O4S2/c1-3-12-15(16,17)13(14(21-12)20-10(2)18)19-9-11-7-5-4-6-8-11;1-3-5-8(9,10)6(12)7(14-5)13-4(2)11;2-1(3)4;;;;1-5(2)6(3)4/h4-8,12-14H,3,9H2,1-2H3;5-7,12H,3H2,1-2H3;;;;;/q;;-1;;;+1;/t12-,13+,14?;5-,6+,7?;;;;;/m11...../s1
InChIKeyAQBIOZLRYPDQPI-QIAMHXAISA-N
XLogP-5.08
TPSA237.98 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.48
LogP ≤ 5-5.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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Related Compounds

[(3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl] acetate
CID 126585094
[(2R,4R,5S,6R)-6-acetyloxy-3,3,5-trifluoro-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 54763133
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
CID 146027580
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
(3S,4S,5R)-5-ethyl-5-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
CID 158000420
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
[(7R,8R)-6-acetyloxy-2-benzyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 102183819
[(2R,4R)-3,3-difluoro-5-hydroxy-4-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 11462654
[(2R,4S)-3,3-difluoro-5-hydroxy-4-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 126567792

Frequently Asked Questions

What is the IUPAC name of CID 157194320?
The IUPAC name of CID 157194320 (CID 157194320) is not available.
What is the SMILES notation for CID 157194320?
The canonical SMILES for CID 157194320 is CC[C@H]1OC(OC(C)=O)[C@H](O)C1(F)F.CC[C@H]1OC(OC(C)=O)[C@H](OCc2ccccc2)C1(F)F.O=S(=O)=S(=O)=O.[Na+].[Na][Na].[O-][Br+2]([O-])[O-].
What is the InChIKey of CID 157194320?
The InChIKey is AQBIOZLRYPDQPI-QIAMHXAISA-N. The full InChI is InChI=1S/C15H18F2O4.C8H12F2O4.BrO3.3Na.O4S2/c1-3-12-15(16,17)13(14(21-12)20-10(2)18)19-9-11-7-5-4-6-8-11;1-3-5-8(9,10)6(12)7(14-5)13-4(2)11;2-1(3)4;;;;1-5(2)6(3)4/h4-8,12-14H,3,9H2,1-2H3;5-7,12H,3H2,1-2H3;;;;;/q;;-1;;;+1;/t12-,13+,14?;5-,6+,7?;;;;;/m11...../s1.
What are the key properties of CID 157194320?
CID 157194320 has a molecular weight of 835.48 g/mol, XLogP of -5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157194320 is sourced from PubChem (CID 157194320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).