(3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol

C21H24F2O5 — CID 134423122

IUPAC(3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol
SMILESCOc1c(F)cc(F)cc1-c1ccc(OC2O[C@H](CO)C[C@H](C)[C@@H]2O)c(C)c1
InChIInChI=1S/C21H24F2O5/c1-11-6-13(16-8-14(22)9-17(23)20(16)26-3)4-5-18(11)28-21-19(25)12(2)7-15(10-24)27-21/h4-6,8-9,12,15,19,21,24-25H,7,10H2,1-3H3/t12-,15-,19-,21?/m0/s1
InChIKeyBLRCDUWXRZLALW-WPZFJOQGSA-N
MW394.41 g/mol
LogP3.43
Rot. Bonds5

About (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol

(3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol (PubChem CID 134423122) has the molecular formula C21H24F2O5 and a molecular weight of 394.41 g/mol. Its IUPAC name is (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol.

Molecular Properties

Compound Name(3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol
PubChem CID134423122
Molecular FormulaC21H24F2O5
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name(3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol
SMILESCOc1c(F)cc(F)cc1-c1ccc(OC2O[C@H](CO)C[C@H](C)[C@@H]2O)c(C)c1
InChIInChI=1S/C21H24F2O5/c1-11-6-13(16-8-14(22)9-17(23)20(16)26-3)4-5-18(11)28-21-19(25)12(2)7-15(10-24)27-21/h4-6,8-9,12,15,19,21,24-25H,7,10H2,1-3H3/t12-,15-,19-,21?/m0/s1
InChIKeyBLRCDUWXRZLALW-WPZFJOQGSA-N
XLogP3.43
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123278905
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(6-methoxy-3-pyridinyl)-2-methylphenoxy]oxane-3,4,5-triol
CID 164835810
(2R,3S,4S,5S,6R)-2-[4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164835835
(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol
CID 68986264
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835814
(2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol
CID 155743572
(2S,3R,4S,5S,6R)-2-(2,4-dimethoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139586295
(2R,3S,4S,5S,6R)-2-[4-(2,5-dimethoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 85471358
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)pyrazin-2-yl]phenoxy]oxane-3,4,5-triol
CID 164835828
methyl 5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyridine-3-carboxylate
CID 130455356
2-[4-[5-[hydroxy(methoxy)methyl]-3-pyridinyl]-2-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163443034

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol?
The IUPAC name of (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol (CID 134423122) is (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol.
What is the SMILES notation for (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol?
The canonical SMILES for (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol is COc1c(F)cc(F)cc1-c1ccc(OC2O[C@H](CO)C[C@H](C)[C@@H]2O)c(C)c1.
What is the InChIKey of (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol?
The InChIKey is BLRCDUWXRZLALW-WPZFJOQGSA-N. The full InChI is InChI=1S/C21H24F2O5/c1-11-6-13(16-8-14(22)9-17(23)20(16)26-3)4-5-18(11)28-21-19(25)12(2)7-15(10-24)27-21/h4-6,8-9,12,15,19,21,24-25H,7,10H2,1-3H3/t12-,15-,19-,21?/m0/s1.
What are the key properties of (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol?
(3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol has a molecular weight of 394.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-[4-(3,5-difluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-4-methyloxan-3-ol is sourced from PubChem (CID 134423122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).