(3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol

C32H32FNO5 — CID 122543812

IUPAC(3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
SMILESCC[C@H]1OC(O)(c2ccc(OCc3ccccc3)nc2F)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C32H32FNO5/c1-2-27-29(37-21-24-14-8-4-9-15-24)30(38-22-25-16-10-5-11-17-25)32(35,39-27)26-18-19-28(34-31(26)33)36-20-23-12-6-3-7-13-23/h3-19,27,29-30,35H,2,20-22H2,1H3/t27-,29?,30+,32?/m1/s1
InChIKeyJJOOIOOPCUFDEP-YKMXPJFQSA-N
MW529.61 g/mol
LogP5.92
Rot. Bonds11

About (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol

(3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol (PubChem CID 122543812) has the molecular formula C32H32FNO5 and a molecular weight of 529.61 g/mol. Its IUPAC name is (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol.

Molecular Properties

Compound Name(3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
PubChem CID122543812
Molecular FormulaC32H32FNO5
Molecular Weight529.61 g/mol
Exact Mass529.23
IUPAC Name(3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
SMILESCC[C@H]1OC(O)(c2ccc(OCc3ccccc3)nc2F)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C32H32FNO5/c1-2-27-29(37-21-24-14-8-4-9-15-24)30(38-22-25-16-10-5-11-17-25)32(35,39-27)26-18-19-28(34-31(26)33)36-20-23-12-6-3-7-13-23/h3-19,27,29-30,35H,2,20-22H2,1H3/t27-,29?,30+,32?/m1/s1
InChIKeyJJOOIOOPCUFDEP-YKMXPJFQSA-N
XLogP5.92
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol with MolForge

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Related Compounds

(2S,3S,5R)-5-ethyl-2-(3-methyl-5-phenylmethoxypyrazin-2-yl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 159215203
3-[(2S,4S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-fluoro-6-phenylmethoxypyridine
CID 118149175
2-fluoro-6-phenylmethoxypyridin-3-ol
CID 125115954
(3R,4R,5R)-5-ethyl-4-methoxy-3-phenylmethoxy-2-(sulfanylmethyl)oxolan-2-ol
CID 158397609
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 123881018
(5S,6S,7R,8R)-5,6,7,8-tetrakis(phenylmethoxy)-4-oxa-1,2-diazaspiro[2.5]oct-1-ene
CID 10886007
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(1,3-thiazol-2-yl)oxan-2-ol
CID 134908225
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602
silver;bromomethylbenzene;3-bromo-2-methyl-6-phenylmethoxypyridine;(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one;5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyridin-2-one;(3S,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-one;3-[(2S,3R,5R)-5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-methyl-6-phenylmethoxypyridine;(2S,3S,5R)-5-ethyl-2-(2-methyl-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol;hydroperoxymethanone;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;methane;silver
CID 161050943

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol?
The IUPAC name of (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol (CID 122543812) is (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol.
What is the SMILES notation for (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol?
The canonical SMILES for (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol is CC[C@H]1OC(O)(c2ccc(OCc3ccccc3)nc2F)[C@@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol?
The InChIKey is JJOOIOOPCUFDEP-YKMXPJFQSA-N. The full InChI is InChI=1S/C32H32FNO5/c1-2-27-29(37-21-24-14-8-4-9-15-24)30(38-22-25-16-10-5-11-17-25)32(35,39-27)26-18-19-28(34-31(26)33)36-20-23-12-6-3-7-13-23/h3-19,27,29-30,35H,2,20-22H2,1H3/t27-,29?,30+,32?/m1/s1.
What are the key properties of (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol?
(3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol has a molecular weight of 529.61 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol is sourced from PubChem (CID 122543812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).