3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid

C15H16F6O3 — CID 88894929

IUPAC3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CC[C@H](C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)O1
InChIInChI=1S/C15H16F6O3/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)12-3-1-11(24-12)2-4-13(22)23/h5,7-8,11-12H,1-4,6H2,(H,22,23)/t8?,11-,12+/m0/s1
InChIKeyLAMICSGMUSVVKY-DAPPQGSGSA-N
MW358.28 g/mol
LogP4.40
Rot. Bonds4

About 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid

3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid (PubChem CID 88894929) has the molecular formula C15H16F6O3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid
PubChem CID88894929
Molecular FormulaC15H16F6O3
Molecular Weight358.28 g/mol
Exact Mass358.10
IUPAC Name3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CC[C@H](C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)O1
InChIInChI=1S/C15H16F6O3/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)12-3-1-11(24-12)2-4-13(22)23/h5,7-8,11-12H,1-4,6H2,(H,22,23)/t8?,11-,12+/m0/s1
InChIKeyLAMICSGMUSVVKY-DAPPQGSGSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid (CID 88894929) is 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid is O=C(O)CC[C@@H]1CC[C@H](C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)O1.
What is the InChIKey of 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid?
The InChIKey is LAMICSGMUSVVKY-DAPPQGSGSA-N. The full InChI is InChI=1S/C15H16F6O3/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)12-3-1-11(24-12)2-4-13(22)23/h5,7-8,11-12H,1-4,6H2,(H,22,23)/t8?,11-,12+/m0/s1.
What are the key properties of 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid?
3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid has a molecular weight of 358.28 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 88894929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).