(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

C16H25F3O5 — CID 88931385

IUPAC(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)[C@H](C)C[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CCOCC(F)(F)F
InChIInChI=1S/C16H25F3O5/c1-9-6-15(7-23-15)13(12(21-3)11(9)20)14(2)10(24-14)4-5-22-8-16(17,18)19/h9-13,20H,4-8H2,1-3H3/t9-,10-,11-,12-,13-,14?,15+/m1/s1
InChIKeyXNXDVUBZAUSPCQ-KHOTZUTCSA-N
MW354.37 g/mol
LogP1.91
Rot. Bonds6

About (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 88931385) has the molecular formula C16H25F3O5 and a molecular weight of 354.37 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID88931385
Molecular FormulaC16H25F3O5
Molecular Weight354.37 g/mol
Exact Mass354.17
IUPAC Name(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)[C@H](C)C[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CCOCC(F)(F)F
InChIInChI=1S/C16H25F3O5/c1-9-6-15(7-23-15)13(12(21-3)11(9)20)14(2)10(24-14)4-5-22-8-16(17,18)19/h9-13,20H,4-8H2,1-3H3/t9-,10-,11-,12-,13-,14?,15+/m1/s1
InChIKeyXNXDVUBZAUSPCQ-KHOTZUTCSA-N
XLogP1.91
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 88931385) is (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is CO[C@@H]1[C@H](O)[C@H](C)C[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CCOCC(F)(F)F.
What is the InChIKey of (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is XNXDVUBZAUSPCQ-KHOTZUTCSA-N. The full InChI is InChI=1S/C16H25F3O5/c1-9-6-15(7-23-15)13(12(21-3)11(9)20)14(2)10(24-14)4-5-22-8-16(17,18)19/h9-13,20H,4-8H2,1-3H3/t9-,10-,11-,12-,13-,14?,15+/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 354.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(3R)-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 88931385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).