(3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane

C27H29FO4 — CID 11826245

IUPAC(3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
SMILESC[C@@H]1OC(F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H29FO4/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3/t20-,24+,25+,26-,27?/m0/s1
InChIKeyLTPFHXXARNMHNH-OGPNLZSQSA-N
MW436.52 g/mol
LogP5.46
Rot. Bonds9

About (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane

(3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 11826245) has the molecular formula C27H29FO4 and a molecular weight of 436.52 g/mol. Its IUPAC name is (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
PubChem CID11826245
Molecular FormulaC27H29FO4
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name(3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
SMILESC[C@@H]1OC(F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H29FO4/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3/t20-,24+,25+,26-,27?/m0/s1
InChIKeyLTPFHXXARNMHNH-OGPNLZSQSA-N
XLogP5.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane (CID 11826245) is (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane is C[C@@H]1OC(F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is LTPFHXXARNMHNH-OGPNLZSQSA-N. The full InChI is InChI=1S/C27H29FO4/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-27H,17-19H2,1H3/t20-,24+,25+,26-,27?/m0/s1.
What are the key properties of (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane?
(3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 436.52 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 11826245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).