1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid

C26H31F3O12S — CID 154598564

IUPAC1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCC(F)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H31F3O12S/c1-25(12-5-10-4-11(7-12)8-13(25)6-10)41-24(33)18-17-19-22(40-23(17)32)21(20(18)39-19)38-16(31)3-2-15(30)37-9-14(27)26(28,29)42(34,35)36/h10-14,17-22H,2-9H2,1H3,(H,34,35,36)
InChIKeyPHPGIEBYASJPQG-UHFFFAOYSA-N
MW624.58 g/mol
LogP1.74
Rot. Bonds10

About 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid

1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid (PubChem CID 154598564) has the molecular formula C26H31F3O12S and a molecular weight of 624.58 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
PubChem CID154598564
Molecular FormulaC26H31F3O12S
Molecular Weight624.58 g/mol
Exact Mass624.15
IUPAC Name1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCC(F)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H31F3O12S/c1-25(12-5-10-4-11(7-12)8-13(25)6-10)41-24(33)18-17-19-22(40-23(17)32)21(20(18)39-19)38-16(31)3-2-15(30)37-9-14(27)26(28,29)42(34,35)36/h10-14,17-22H,2-9H2,1H3,(H,34,35,36)
InChIKeyPHPGIEBYASJPQG-UHFFFAOYSA-N
XLogP1.74
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid (CID 154598564) is 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid is CC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCC(F)C(F)(F)S(=O)(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The InChIKey is PHPGIEBYASJPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O12S/c1-25(12-5-10-4-11(7-12)8-13(25)6-10)41-24(33)18-17-19-22(40-23(17)32)21(20(18)39-19)38-16(31)3-2-15(30)37-9-14(27)26(28,29)42(34,35)36/h10-14,17-22H,2-9H2,1H3,(H,34,35,36).
What are the key properties of 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid has a molecular weight of 624.58 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-[4-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 154598564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).