2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

C26H34F2O13S — CID 159081130

IUPAC2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(C)(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C1CC2CCC1C2
InChIInChI=1S/C26H34F2O13S/c1-4-25(3,14-8-12-5-6-13(14)7-12)41-24(32)18-17-19-22(40-23(17)31)21(20(18)39-19)38-16(30)10-36-9-15(29)37-11(2)26(27,28)42(33,34)35/h11-14,17-22H,4-10H2,1-3H3,(H,33,34,35)
InChIKeyJVUANKQMZYRIMC-UHFFFAOYSA-N
MW624.61 g/mol
LogP1.41
Rot. Bonds12

About 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 159081130) has the molecular formula C26H34F2O13S and a molecular weight of 624.61 g/mol. Its IUPAC name is 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID159081130
Molecular FormulaC26H34F2O13S
Molecular Weight624.61 g/mol
Exact Mass624.17
IUPAC Name2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCC(C)(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C1CC2CCC1C2
InChIInChI=1S/C26H34F2O13S/c1-4-25(3,14-8-12-5-6-13(14)7-12)41-24(32)18-17-19-22(40-23(17)31)21(20(18)39-19)38-16(30)10-36-9-15(29)37-11(2)26(27,28)42(33,34)35/h11-14,17-22H,4-10H2,1-3H3,(H,33,34,35)
InChIKeyJVUANKQMZYRIMC-UHFFFAOYSA-N
XLogP1.41
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.61
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 159081130) is 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is CCC(C)(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)C1CC2CCC1C2.
What is the InChIKey of 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is JVUANKQMZYRIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O13S/c1-4-25(3,14-8-12-5-6-13(14)7-12)41-24(32)18-17-19-22(40-23(17)31)21(20(18)39-19)38-16(30)10-36-9-15(29)37-11(2)26(27,28)42(33,34)35/h11-14,17-22H,4-10H2,1-3H3,(H,33,34,35).
What are the key properties of 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 624.61 g/mol, XLogP of 1.41, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[9-[2-(2-bicyclo[2.2.1]heptanyl)butan-2-yloxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 159081130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).