3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione

C29H38F6O6 — CID 58715890

IUPAC3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
SMILESCC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C1C(=O)OC(=O)C1C1C(C)C2CC(OCC3(C)COC3)C1C2
InChIInChI=1S/C29H38F6O6/c1-12-14-5-18(19(7-14)40-11-26(3)9-39-10-26)21(12)23-22(24(36)41-25(23)37)20-13(2)17-6-15(20)4-16(17)8-27(38,28(30,31)32)29(33,34)35/h12-23,38H,4-11H2,1-3H3
InChIKeyPRCCYPVNZFNLCD-UHFFFAOYSA-N
MW596.61 g/mol
LogP5.17
Rot. Bonds7

About 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione

3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione (PubChem CID 58715890) has the molecular formula C29H38F6O6 and a molecular weight of 596.61 g/mol. Its IUPAC name is 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
PubChem CID58715890
Molecular FormulaC29H38F6O6
Molecular Weight596.61 g/mol
Exact Mass596.26
IUPAC Name3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
SMILESCC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C1C(=O)OC(=O)C1C1C(C)C2CC(OCC3(C)COC3)C1C2
InChIInChI=1S/C29H38F6O6/c1-12-14-5-18(19(7-14)40-11-26(3)9-39-10-26)21(12)23-22(24(36)41-25(23)37)20-13(2)17-6-15(20)4-16(17)8-27(38,28(30,31)32)29(33,34)35/h12-23,38H,4-11H2,1-3H3
InChIKeyPRCCYPVNZFNLCD-UHFFFAOYSA-N
XLogP5.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The IUPAC name of 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione (CID 58715890) is 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The canonical SMILES for 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione is CC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C1C(=O)OC(=O)C1C1C(C)C2CC(OCC3(C)COC3)C1C2.
What is the InChIKey of 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
The InChIKey is PRCCYPVNZFNLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F6O6/c1-12-14-5-18(19(7-14)40-11-26(3)9-39-10-26)21(12)23-22(24(36)41-25(23)37)20-13(2)17-6-15(20)4-16(17)8-27(38,28(30,31)32)29(33,34)35/h12-23,38H,4-11H2,1-3H3.
What are the key properties of 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione?
3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione has a molecular weight of 596.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-6-[(3-methyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]-4-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione is sourced from PubChem (CID 58715890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).