(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C35H37FO6 — CID 10951949

IUPAC(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](F)O[C@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H37FO6/c1-37-30-19-17-29(18-20-30)24-40-33-32(39-22-27-13-7-3-8-14-27)31(25-38-21-26-11-5-2-6-12-26)42-35(36)34(33)41-23-28-15-9-4-10-16-28/h2-20,31-35H,21-25H2,1H3/t31-,32+,33+,34-,35-/m1/s1
InChIKeyIBWSGLIZQHSCOK-NDFHSCBSSA-N
MW572.67 g/mol
LogP6.66
Rot. Bonds14

About (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 10951949) has the molecular formula C35H37FO6 and a molecular weight of 572.67 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID10951949
Molecular FormulaC35H37FO6
Molecular Weight572.67 g/mol
Exact Mass572.26
IUPAC Name(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](F)O[C@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H37FO6/c1-37-30-19-17-29(18-20-30)24-40-33-32(39-22-27-13-7-3-8-14-27)31(25-38-21-26-11-5-2-6-12-26)42-35(36)34(33)41-23-28-15-9-4-10-16-28/h2-20,31-35H,21-25H2,1H3/t31-,32+,33+,34-,35-/m1/s1
InChIKeyIBWSGLIZQHSCOK-NDFHSCBSSA-N
XLogP6.66
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,5S)-2-fluoro-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxane
CID 45039283
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 102466879
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 10951949) is (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is COc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](F)O[C@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is IBWSGLIZQHSCOK-NDFHSCBSSA-N. The full InChI is InChI=1S/C35H37FO6/c1-37-30-19-17-29(18-20-30)24-40-33-32(39-22-27-13-7-3-8-14-27)31(25-38-21-26-11-5-2-6-12-26)42-35(36)34(33)41-23-28-15-9-4-10-16-28/h2-20,31-35H,21-25H2,1H3/t31-,32+,33+,34-,35-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 572.67 g/mol, XLogP of 6.66, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 10951949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).