4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate

About 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate

4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate (PubChem CID 154598503) has the molecular formula C23H28F3O12S- and a molecular weight of 585.53 g/mol. Its IUPAC name is 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name	4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate
PubChem CID	154598503
Molecular Formula	C23H28F3O12S-
Molecular Weight	585.53 g/mol
Exact Mass	585.13
IUPAC Name	4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate
SMILES	CCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])CCCC1
InChI	InChI=1S/C23H29F3O12S/c1-2-22(8-3-4-9-22)38-21(30)15-14-16-19(37-20(14)29)18(17(15)36-16)35-13(28)6-5-12(27)34-10-7-11(24)23(25,26)39(31,32)33/h11,14-19H,2-10H2,1H3,(H,31,32,33)/p-1
InChIKey	IUGOMAVCIOISLO-UHFFFAOYSA-M
XLogP	1.29
TPSA	171.63 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate?

The IUPAC name of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate (CID 154598503) is 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate.

What is the SMILES notation for 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate?

The canonical SMILES for 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate is CCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])CCCC1.

What is the InChIKey of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate?

The InChIKey is IUGOMAVCIOISLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29F3O12S/c1-2-22(8-3-4-9-22)38-21(30)15-14-16-19(37-20(14)29)18(17(15)36-16)35-13(28)6-5-12(27)34-10-7-11(24)23(25,26)39(31,32)33/h11,14-19H,2-10H2,1H3,(H,31,32,33)/p-1.

What are the key properties of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate?

4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 585.53 g/mol, XLogP of 1.29, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 154598503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).