4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C50H75F3O14 — CID 159813430

IUPAC4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1[C@H](C)C(C)(C)OC(=O)CCC(=O)O.CC1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(C)(C)O)C1[C@H]1C(C)C2CC(C(=O)OCCCC(C)(O)C(F)(F)F)C1C2
InChIInChI=1S/C36H55F3O7.C14H20O7/c1-17-19-11-23(25(12-19)33(42)45-9-6-7-35(5,44)36(37,38)39)29(17)30-21-15-26(27(16-21)34(3,4)43)31(30)28-18(2)22-13-20(28)14-24(22)32(41)46-10-8-40;1-7-11(13(19)20-12(7)18)8(2)14(3,4)21-10(17)6-5-9(15)16/h17-31,40,43-44H,6-16H2,1-5H3;7-8,11H,5-6H2,1-4H3,(H,15,16)/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30?,31?,35?;7?,8-,11?/m00/s1
InChIKeyNLHYDMWOIWVIHZ-LMYJVTGPSA-N
MW957.13 g/mol
LogP6.78
Rot. Bonds17

About 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate

4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159813430) has the molecular formula C50H75F3O14 and a molecular weight of 957.13 g/mol. Its IUPAC name is 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID159813430
Molecular FormulaC50H75F3O14
Molecular Weight957.13 g/mol
Exact Mass956.51
IUPAC Name4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1[C@H](C)C(C)(C)OC(=O)CCC(=O)O.CC1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(C)(C)O)C1[C@H]1C(C)C2CC(C(=O)OCCCC(C)(O)C(F)(F)F)C1C2
InChIInChI=1S/C36H55F3O7.C14H20O7/c1-17-19-11-23(25(12-19)33(42)45-9-6-7-35(5,44)36(37,38)39)29(17)30-21-15-26(27(16-21)34(3,4)43)31(30)28-18(2)22-13-20(28)14-24(22)32(41)46-10-8-40;1-7-11(13(19)20-12(7)18)8(2)14(3,4)21-10(17)6-5-9(15)16/h17-31,40,43-44H,6-16H2,1-5H3;7-8,11H,5-6H2,1-4H3,(H,15,16)/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30?,31?,35?;7?,8-,11?/m00/s1
InChIKeyNLHYDMWOIWVIHZ-LMYJVTGPSA-N
XLogP6.78
TPSA220.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.13
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 159813430) is 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1[C@H](C)C(C)(C)OC(=O)CCC(=O)O.CC1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(C)(C)O)C1[C@H]1C(C)C2CC(C(=O)OCCCC(C)(O)C(F)(F)F)C1C2.
What is the InChIKey of 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NLHYDMWOIWVIHZ-LMYJVTGPSA-N. The full InChI is InChI=1S/C36H55F3O7.C14H20O7/c1-17-19-11-23(25(12-19)33(42)45-9-6-7-35(5,44)36(37,38)39)29(17)30-21-15-26(27(16-21)34(3,4)43)31(30)28-18(2)22-13-20(28)14-24(22)32(41)46-10-8-40;1-7-11(13(19)20-12(7)18)8(2)14(3,4)21-10(17)6-5-9(15)16/h17-31,40,43-44H,6-16H2,1-5H3;7-8,11H,5-6H2,1-4H3,(H,15,16)/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29-,30?,31?,35?;7?,8-,11?/m00/s1.
What are the key properties of 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 957.13 g/mol, XLogP of 6.78, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-methyl-3-(4-methyl-2,5-dioxooxolan-3-yl)butan-2-yl]oxy-4-oxobutanoic acid;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) (6S)-6-[(3S)-3-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159813430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).