methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate

C26H26F4O4 — CID 67671189

IUPACmethyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(C=C(c3ccccc3C(C)(C)OC(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H26F4O4/c1-24(2,34-26(28,29)30)21-7-5-4-6-19(21)17-14-25(33-15-17)13-12-20(23(31)32-3)22(25)16-8-10-18(27)11-9-16/h4-11,14,20,22H,12-13,15H2,1-3H3/t20-,22+,25+/m0/s1
InChIKeyIAAXOTAHAQTRGG-NIRIFSCTSA-N
MW478.48 g/mol
LogP6.12
Rot. Bonds5

About methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate

methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate (PubChem CID 67671189) has the molecular formula C26H26F4O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
PubChem CID67671189
Molecular FormulaC26H26F4O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Namemethyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(C=C(c3ccccc3C(C)(C)OC(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H26F4O4/c1-24(2,34-26(28,29)30)21-7-5-4-6-19(21)17-14-25(33-15-17)13-12-20(23(31)32-3)22(25)16-8-10-18(27)11-9-16/h4-11,14,20,22H,12-13,15H2,1-3H3/t20-,22+,25+/m0/s1
InChIKeyIAAXOTAHAQTRGG-NIRIFSCTSA-N
XLogP6.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The IUPAC name of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate (CID 67671189) is methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate.
What is the SMILES notation for methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The canonical SMILES for methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate is COC(=O)[C@H]1CC[C@@]2(C=C(c3ccccc3C(C)(C)OC(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
The InChIKey is IAAXOTAHAQTRGG-NIRIFSCTSA-N. The full InChI is InChI=1S/C26H26F4O4/c1-24(2,34-26(28,29)30)21-7-5-4-6-19(21)17-14-25(33-15-17)13-12-20(23(31)32-3)22(25)16-8-10-18(27)11-9-16/h4-11,14,20,22H,12-13,15H2,1-3H3/t20-,22+,25+/m0/s1.
What are the key properties of methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate?
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate has a molecular weight of 478.48 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate is sourced from PubChem (CID 67671189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).