methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C30H33FO6 — CID 70434408

IUPACmethyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]([C@@H](CF)OCc2ccccc2)O1
InChIInChI=1S/C30H33FO6/c1-33-30(32)26-17-25(34-19-22-11-5-2-6-12-22)28(36-21-24-15-9-4-10-16-24)29(37-26)27(18-31)35-20-23-13-7-3-8-14-23/h2-16,25-29H,17-21H2,1H3/t25-,26+,27-,28-,29-/m1/s1
InChIKeyHFDPSVIBJKXSHH-FUIJPYTFSA-N
MW508.59 g/mol
LogP5.04
Rot. Bonds12

About methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 70434408) has the molecular formula C30H33FO6 and a molecular weight of 508.59 g/mol. Its IUPAC name is methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID70434408
Molecular FormulaC30H33FO6
Molecular Weight508.59 g/mol
Exact Mass508.23
IUPAC Namemethyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]([C@@H](CF)OCc2ccccc2)O1
InChIInChI=1S/C30H33FO6/c1-33-30(32)26-17-25(34-19-22-11-5-2-6-12-22)28(36-21-24-15-9-4-10-16-24)29(37-26)27(18-31)35-20-23-13-7-3-8-14-23/h2-16,25-29H,17-21H2,1H3/t25-,26+,27-,28-,29-/m1/s1
InChIKeyHFDPSVIBJKXSHH-FUIJPYTFSA-N
XLogP5.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 70434408) is methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]([C@@H](CF)OCc2ccccc2)O1.
What is the InChIKey of methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is HFDPSVIBJKXSHH-FUIJPYTFSA-N. The full InChI is InChI=1S/C30H33FO6/c1-33-30(32)26-17-25(34-19-22-11-5-2-6-12-22)28(36-21-24-15-9-4-10-16-24)29(37-26)27(18-31)35-20-23-13-7-3-8-14-23/h2-16,25-29H,17-21H2,1H3/t25-,26+,27-,28-,29-/m1/s1.
What are the key properties of methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 70434408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).