2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid

C19H27F3O5 — CID 123190577

IUPAC2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
SMILESCO[C@H]1C=CCCC(C(F)(F)F)=CCOCC(C)=C[C@@H](C)[C@@H]1OCC(=O)O
InChIInChI=1S/C19H27F3O5/c1-13-10-14(2)18(27-12-17(23)24)16(25-3)7-5-4-6-15(19(20,21)22)8-9-26-11-13/h5,7-8,10,14,16,18H,4,6,9,11-12H2,1-3H3,(H,23,24)/t14-,16+,18+/m1/s1
InChIKeySVIAWHBZYDPNBU-HFTRVMKXSA-N
MW392.41 g/mol
LogP3.91
Rot. Bonds4

About 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid

2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid (PubChem CID 123190577) has the molecular formula C19H27F3O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
PubChem CID123190577
Molecular FormulaC19H27F3O5
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
SMILESCO[C@H]1C=CCCC(C(F)(F)F)=CCOCC(C)=C[C@@H](C)[C@@H]1OCC(=O)O
InChIInChI=1S/C19H27F3O5/c1-13-10-14(2)18(27-12-17(23)24)16(25-3)7-5-4-6-15(19(20,21)22)8-9-26-11-13/h5,7-8,10,14,16,18H,4,6,9,11-12H2,1-3H3,(H,23,24)/t14-,16+,18+/m1/s1
InChIKeySVIAWHBZYDPNBU-HFTRVMKXSA-N
XLogP3.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid (CID 123190577) is 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid is CO[C@H]1C=CCCC(C(F)(F)F)=CCOCC(C)=C[C@@H](C)[C@@H]1OCC(=O)O.
What is the InChIKey of 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
The InChIKey is SVIAWHBZYDPNBU-HFTRVMKXSA-N. The full InChI is InChI=1S/C19H27F3O5/c1-13-10-14(2)18(27-12-17(23)24)16(25-3)7-5-4-6-15(19(20,21)22)8-9-26-11-13/h5,7-8,10,14,16,18H,4,6,9,11-12H2,1-3H3,(H,23,24)/t14-,16+,18+/m1/s1.
What are the key properties of 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid?
2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid has a molecular weight of 392.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R,6S,7S)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid is sourced from PubChem (CID 123190577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).