(3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane

C34H35FO5 — CID 134423333

IUPAC(3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane
SMILESCc1ccc(O[C@H]2OC(CF)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C34H35FO5/c1-25-17-19-29(20-18-25)39-34-33(38-24-28-15-9-4-10-16-28)32(37-23-27-13-7-3-8-14-27)31(30(21-35)40-34)36-22-26-11-5-2-6-12-26/h2-20,30-34H,21-24H2,1H3/t30?,31-,32?,33?,34+/m1/s1
InChIKeyGWZHKOBOEJXQPL-QQZOYXNKSA-N
MW542.65 g/mol
LogP6.82
Rot. Bonds12

About (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane

(3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 134423333) has the molecular formula C34H35FO5 and a molecular weight of 542.65 g/mol. Its IUPAC name is (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane
PubChem CID134423333
Molecular FormulaC34H35FO5
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC Name(3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane
SMILESCc1ccc(O[C@H]2OC(CF)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C34H35FO5/c1-25-17-19-29(20-18-25)39-34-33(38-24-28-15-9-4-10-16-28)32(37-23-27-13-7-3-8-14-27)31(30(21-35)40-34)36-22-26-11-5-2-6-12-26/h2-20,30-34H,21-24H2,1H3/t30?,31-,32?,33?,34+/m1/s1
InChIKeyGWZHKOBOEJXQPL-QQZOYXNKSA-N
XLogP6.82
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4S,5R,6S)-6-phenoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101199897
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 141137019
3-[4-[(2R,3S,4S,5S,6S)-6-(fluoromethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 90441592
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole
CID 69245115

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane (CID 134423333) is (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane is Cc1ccc(O[C@H]2OC(CF)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is GWZHKOBOEJXQPL-QQZOYXNKSA-N. The full InChI is InChI=1S/C34H35FO5/c1-25-17-19-29(20-18-25)39-34-33(38-24-28-15-9-4-10-16-28)32(37-23-27-13-7-3-8-14-27)31(30(21-35)40-34)36-22-26-11-5-2-6-12-26/h2-20,30-34H,21-24H2,1H3/t30?,31-,32?,33?,34+/m1/s1.
What are the key properties of (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane?
(3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 542.65 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 134423333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).