methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate

C21H31FO5 — CID 58083965

IUPACmethyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1(OC)C[C@H](C)[C@@H](C)C([C@H](C)[C@H](CF)OCc2ccccc2)O1
InChIInChI=1S/C21H31FO5/c1-14-11-21(25-5,20(23)24-4)27-19(15(14)2)16(3)18(12-22)26-13-17-9-7-6-8-10-17/h6-10,14-16,18-19H,11-13H2,1-5H3/t14-,15+,16+,18-,19?,21?/m0/s1
InChIKeyYOIOEJYPXZWZSJ-JOUFZUAASA-N
MW382.47 g/mol
LogP3.75
Rot. Bonds8

About methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate

methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate (PubChem CID 58083965) has the molecular formula C21H31FO5 and a molecular weight of 382.47 g/mol. Its IUPAC name is methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
PubChem CID58083965
Molecular FormulaC21H31FO5
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Namemethyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1(OC)C[C@H](C)[C@@H](C)C([C@H](C)[C@H](CF)OCc2ccccc2)O1
InChIInChI=1S/C21H31FO5/c1-14-11-21(25-5,20(23)24-4)27-19(15(14)2)16(3)18(12-22)26-13-17-9-7-6-8-10-17/h6-10,14-16,18-19H,11-13H2,1-5H3/t14-,15+,16+,18-,19?,21?/m0/s1
InChIKeyYOIOEJYPXZWZSJ-JOUFZUAASA-N
XLogP3.75
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate (CID 58083965) is methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate is COC(=O)C1(OC)C[C@H](C)[C@@H](C)C([C@H](C)[C@H](CF)OCc2ccccc2)O1.
What is the InChIKey of methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate?
The InChIKey is YOIOEJYPXZWZSJ-JOUFZUAASA-N. The full InChI is InChI=1S/C21H31FO5/c1-14-11-21(25-5,20(23)24-4)27-19(15(14)2)16(3)18(12-22)26-13-17-9-7-6-8-10-17/h6-10,14-16,18-19H,11-13H2,1-5H3/t14-,15+,16+,18-,19?,21?/m0/s1.
What are the key properties of methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate?
methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate has a molecular weight of 382.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-6-[(2S,3R)-4-fluoro-3-phenylmethoxybutan-2-yl]-2-methoxy-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 58083965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).