[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate

C41H39FO6 — CID 11764800

IUPAC[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
SMILESO=C(O[C@@H]1[C@@H](F)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C41H39FO6/c42-35-36(44-26-30-16-6-1-7-17-30)38(45-27-31-18-8-2-9-19-31)40(47-29-33-22-12-4-13-23-33)39(46-28-32-20-10-3-11-21-32)37(35)48-41(43)34-24-14-5-15-25-34/h1-25,35-40H,26-29H2/t35-,36-,37+,38+,39-,40-/m0/s1
InChIKeyCZPBDUWYAHMLTC-PHANLHFBSA-N
MW646.76 g/mol
LogP7.91
Rot. Bonds14

About [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate

[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate (PubChem CID 11764800) has the molecular formula C41H39FO6 and a molecular weight of 646.76 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
PubChem CID11764800
Molecular FormulaC41H39FO6
Molecular Weight646.76 g/mol
Exact Mass646.27
IUPAC Name[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
SMILESO=C(O[C@@H]1[C@@H](F)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C41H39FO6/c42-35-36(44-26-30-16-6-1-7-17-30)38(45-27-31-18-8-2-9-19-31)40(47-29-33-22-12-4-13-23-33)39(46-28-32-20-10-3-11-21-32)37(35)48-41(43)34-24-14-5-15-25-34/h1-25,35-40H,26-29H2/t35-,36-,37+,38+,39-,40-/m0/s1
InChIKeyCZPBDUWYAHMLTC-PHANLHFBSA-N
XLogP7.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate with MolForge

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Related Compounds

[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(1S,2S,3R,4R,6S)-3-benzoyloxy-2,5-dihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 4-phenylbenzoate
CID 177482281
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate (CID 11764800) is [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate is O=C(O[C@@H]1[C@@H](F)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate?
The InChIKey is CZPBDUWYAHMLTC-PHANLHFBSA-N. The full InChI is InChI=1S/C41H39FO6/c42-35-36(44-26-30-16-6-1-7-17-30)38(45-27-31-18-8-2-9-19-31)40(47-29-33-22-12-4-13-23-33)39(46-28-32-20-10-3-11-21-32)37(35)48-41(43)34-24-14-5-15-25-34/h1-25,35-40H,26-29H2/t35-,36-,37+,38+,39-,40-/m0/s1.
What are the key properties of [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate?
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate has a molecular weight of 646.76 g/mol, XLogP of 7.91, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate is sourced from PubChem (CID 11764800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).