3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C34H46F4O10 — CID 18740196

IUPAC3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)OCC(C)(C)CO)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C(F)(F)C(C)(F)F
InChIInChI=1S/C34H46F4O10/c1-13-19(30(45)47-27(13)42)21-18-10-17(23(26(40)41)24(18)29(44)46-12-32(5,6)11-39)22(21)20-14-8-15(25(20)34(37,38)33(7,35)36)16(9-14)28(43)48-31(2,3)4/h13-25,39H,8-12H2,1-7H3,(H,40,41)
InChIKeyGKZKSCLIFACENN-UHFFFAOYSA-N
MW690.72 g/mol
LogP4.60
Rot. Bonds10

About 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18740196) has the molecular formula C34H46F4O10 and a molecular weight of 690.72 g/mol. Its IUPAC name is 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18740196
Molecular FormulaC34H46F4O10
Molecular Weight690.72 g/mol
Exact Mass690.30
IUPAC Name3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)OCC(C)(C)CO)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C(F)(F)C(C)(F)F
InChIInChI=1S/C34H46F4O10/c1-13-19(30(45)47-27(13)42)21-18-10-17(23(26(40)41)24(18)29(44)46-12-32(5,6)11-39)22(21)20-14-8-15(25(20)34(37,38)33(7,35)36)16(9-14)28(43)48-31(2,3)4/h13-25,39H,8-12H2,1-7H3,(H,40,41)
InChIKeyGKZKSCLIFACENN-UHFFFAOYSA-N
XLogP4.60
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.72
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18740196) is 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)OCC(C)(C)CO)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C(F)(F)C(C)(F)F.
What is the InChIKey of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GKZKSCLIFACENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F4O10/c1-13-19(30(45)47-27(13)42)21-18-10-17(23(26(40)41)24(18)29(44)46-12-32(5,6)11-39)22(21)20-14-8-15(25(20)34(37,38)33(7,35)36)16(9-14)28(43)48-31(2,3)4/h13-25,39H,8-12H2,1-7H3,(H,40,41).
What are the key properties of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 690.72 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18740196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).