3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid

C32H53FO12Si — CID 154468398

IUPAC3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid
SMILESCC(=O)O[C@H]1[C@@H]2O[C@H](CC(CCC(=O)O)CC(=O)O)[C@H](O[Si](F)(C(C)C)C(C)C)[C@@H]2O[C@H]2CC[C@H](CCOC(=O)C(C)(C)C)O[C@H]12
InChIInChI=1S/C32H53FO12Si/c1-17(2)46(33,18(3)4)45-27-23(15-20(16-25(37)38)9-12-24(35)36)44-30-28(41-19(5)34)26-22(43-29(27)30)11-10-21(42-26)13-14-40-31(39)32(6,7)8/h17-18,20-23,26-30H,9-16H2,1-8H3,(H,35,36)(H,37,38)/t20?,21-,22+,23-,26+,27+,28-,29+,30+/m1/s1
InChIKeyYXVYLFHYMZQVAN-DOJOKAKXSA-N
MW676.85 g/mol
LogP4.94
Rot. Bonds15

About 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid

3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid (PubChem CID 154468398) has the molecular formula C32H53FO12Si and a molecular weight of 676.85 g/mol. Its IUPAC name is 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid.

Molecular Properties

Compound Name3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid
PubChem CID154468398
Molecular FormulaC32H53FO12Si
Molecular Weight676.85 g/mol
Exact Mass676.33
IUPAC Name3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid
SMILESCC(=O)O[C@H]1[C@@H]2O[C@H](CC(CCC(=O)O)CC(=O)O)[C@H](O[Si](F)(C(C)C)C(C)C)[C@@H]2O[C@H]2CC[C@H](CCOC(=O)C(C)(C)C)O[C@H]12
InChIInChI=1S/C32H53FO12Si/c1-17(2)46(33,18(3)4)45-27-23(15-20(16-25(37)38)9-12-24(35)36)44-30-28(41-19(5)34)26-22(43-29(27)30)11-10-21(42-26)13-14-40-31(39)32(6,7)8/h17-18,20-23,26-30H,9-16H2,1-8H3,(H,35,36)(H,37,38)/t20?,21-,22+,23-,26+,27+,28-,29+,30+/m1/s1
InChIKeyYXVYLFHYMZQVAN-DOJOKAKXSA-N
XLogP4.94
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.85
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid?
The IUPAC name of 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid (CID 154468398) is 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid.
What is the SMILES notation for 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid?
The canonical SMILES for 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid is CC(=O)O[C@H]1[C@@H]2O[C@H](CC(CCC(=O)O)CC(=O)O)[C@H](O[Si](F)(C(C)C)C(C)C)[C@@H]2O[C@H]2CC[C@H](CCOC(=O)C(C)(C)C)O[C@H]12.
What is the InChIKey of 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid?
The InChIKey is YXVYLFHYMZQVAN-DOJOKAKXSA-N. The full InChI is InChI=1S/C32H53FO12Si/c1-17(2)46(33,18(3)4)45-27-23(15-20(16-25(37)38)9-12-24(35)36)44-30-28(41-19(5)34)26-22(43-29(27)30)11-10-21(42-26)13-14-40-31(39)32(6,7)8/h17-18,20-23,26-30H,9-16H2,1-8H3,(H,35,36)(H,37,38)/t20?,21-,22+,23-,26+,27+,28-,29+,30+/m1/s1.
What are the key properties of 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid?
3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid has a molecular weight of 676.85 g/mol, XLogP of 4.94, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3R,4S,5R,7R,8R,9S,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-[fluoro-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid is sourced from PubChem (CID 154468398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).