(3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol

C15H22FIO5 — CID 123726562

IUPAC(3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CCOC=C(F)I
InChIInChI=1S/C15H22FIO5/c1-14(10(22-14)4-6-20-7-11(16)17)13-12(19-2)9(18)3-5-15(13)8-21-15/h7,9-10,12-13,18H,3-6,8H2,1-2H3/t9-,10-,12-,13-,14?,15+/m1/s1
InChIKeyTVRIMZNAWQYXEA-OZLMTFRDSA-N
MW428.24 g/mol
LogP2.31
Rot. Bonds6

About (3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol

(3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol (PubChem CID 123726562) has the molecular formula C15H22FIO5 and a molecular weight of 428.24 g/mol. Its IUPAC name is (3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol
PubChem CID123726562
Molecular FormulaC15H22FIO5
Molecular Weight428.24 g/mol
Exact Mass428.05
IUPAC Name(3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CCOC=C(F)I
InChIInChI=1S/C15H22FIO5/c1-14(10(22-14)4-6-20-7-11(16)17)13-12(19-2)9(18)3-5-15(13)8-21-15/h7,9-10,12-13,18H,3-6,8H2,1-2H3/t9-,10-,12-,13-,14?,15+/m1/s1
InChIKeyTVRIMZNAWQYXEA-OZLMTFRDSA-N
XLogP2.31
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol (CID 123726562) is (3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol is CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1C1(C)O[C@@H]1CCOC=C(F)I.
What is the InChIKey of (3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is TVRIMZNAWQYXEA-OZLMTFRDSA-N. The full InChI is InChI=1S/C15H22FIO5/c1-14(10(22-14)4-6-20-7-11(16)17)13-12(19-2)9(18)3-5-15(13)8-21-15/h7,9-10,12-13,18H,3-6,8H2,1-2H3/t9-,10-,12-,13-,14?,15+/m1/s1.
What are the key properties of (3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6R)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 428.24 g/mol, XLogP of 2.31, 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)-4-[(3R)-3-[2-(2-fluoro-2-iodoethenoxy)ethyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 123726562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).