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;methane

C42H78F4O10 — CID 158244975

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;methane
SMILESC.C.C.C.C.C.C.C.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
InChIInChI=1S/C34H46F4O10.8CH4/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);8*1H4
InChIKeyGFZVOAFODIUGJV-UHFFFAOYSA-N
MW819.07 g/mol
LogP9.69
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;methane

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;methane (PubChem CID 158244975) has the molecular formula C42H78F4O10 and a molecular weight of 819.07 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;methane.

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;methane
PubChem CID158244975
Molecular FormulaC42H78F4O10
Molecular Weight819.07 g/mol
Exact Mass818.55
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;methane
SMILESC.C.C.C.C.C.C.C.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
InChIInChI=1S/C34H46F4O10.8CH4/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);8*1H4
InChIKeyGFZVOAFODIUGJV-UHFFFAOYSA-N
XLogP9.69
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.07
LogP ≤ 59.69
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;methane?
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;methane (CID 158244975) 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;methane.
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;methane?
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;methane is C.C.C.C.C.C.C.C.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;methane?
The InChIKey is GFZVOAFODIUGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F4O10.8CH4/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);8*1H4.
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;methane?
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;methane has a molecular weight of 819.07 g/mol, XLogP of 9.69, 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;methane is sourced from PubChem (CID 158244975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).