(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

C16H23F3O4 — CID 126591540

IUPAC(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F
InChIInChI=1S/C16H23F3O4/c1-9(16(17,18)19)4-5-11-14(2,23-11)13-12(21-3)10(20)6-7-15(13)8-22-15/h4,10-13,20H,5-8H2,1-3H3/b9-4+/t10-,11-,12-,13-,14+,15+/m1/s1
InChIKeyVZKMCVJNSWMAEG-RUAIQBNTSA-N
MW336.35 g/mol
LogP2.60
Rot. Bonds4

About (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 126591540) has the molecular formula C16H23F3O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID126591540
Molecular FormulaC16H23F3O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F
InChIInChI=1S/C16H23F3O4/c1-9(16(17,18)19)4-5-11-14(2,23-11)13-12(21-3)10(20)6-7-15(13)8-22-15/h4,10-13,20H,5-8H2,1-3H3/b9-4+/t10-,11-,12-,13-,14+,15+/m1/s1
InChIKeyVZKMCVJNSWMAEG-RUAIQBNTSA-N
XLogP2.60
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 126591540) is (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F.
What is the InChIKey of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is VZKMCVJNSWMAEG-RUAIQBNTSA-N. The full InChI is InChI=1S/C16H23F3O4/c1-9(16(17,18)19)4-5-11-14(2,23-11)13-12(21-3)10(20)6-7-15(13)8-22-15/h4,10-13,20H,5-8H2,1-3H3/b9-4+/t10-,11-,12-,13-,14+,15+/m1/s1.
What are the key properties of (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 336.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 126591540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).