[(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol

C25H31FO6 — CID 118973690

IUPAC[(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol
SMILESCOc1cc(OC)c([C@H]2C[C@@H](F)C[C@@H](CO)O2)cc1Cc1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C25H31FO6/c1-28-23-13-24(29-2)22(25-12-18(26)11-21(14-27)32-25)10-17(23)9-16-3-5-19(6-4-16)31-20-7-8-30-15-20/h3-6,10,13,18,20-21,25,27H,7-9,11-12,14-15H2,1-2H3/t18-,20-,21-,25+/m0/s1
InChIKeyYTQVXICAUULHFO-XZNRUFCYSA-N
MW446.52 g/mol
LogP4.01
Rot. Bonds8

About [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol

[(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol (PubChem CID 118973690) has the molecular formula C25H31FO6 and a molecular weight of 446.52 g/mol. Its IUPAC name is [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol
PubChem CID118973690
Molecular FormulaC25H31FO6
Molecular Weight446.52 g/mol
Exact Mass446.21
IUPAC Name[(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol
SMILESCOc1cc(OC)c([C@H]2C[C@@H](F)C[C@@H](CO)O2)cc1Cc1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C25H31FO6/c1-28-23-13-24(29-2)22(25-12-18(26)11-21(14-27)32-25)10-17(23)9-16-3-5-19(6-4-16)31-20-7-8-30-15-20/h3-6,10,13,18,20-21,25,27H,7-9,11-12,14-15H2,1-2H3/t18-,20-,21-,25+/m0/s1
InChIKeyYTQVXICAUULHFO-XZNRUFCYSA-N
XLogP4.01
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4R,5R,6S)-2-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(fluoromethyl)oxane-3,4,5-triol
CID 145042105
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
CID 143526204
2-methoxy-6-[[4-(oxolan-3-yloxy)phenyl]methyl]phenol
CID 69204599
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134512315
(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
CID 163761528
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134512504
(3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane
CID 150047331
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 71085530
2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 73065509
(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980
4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline
CID 69262614

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol?
The IUPAC name of [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol (CID 118973690) is [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol.
What is the SMILES notation for [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol?
The canonical SMILES for [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol is COc1cc(OC)c([C@H]2C[C@@H](F)C[C@@H](CO)O2)cc1Cc1ccc(O[C@H]2CCOC2)cc1.
What is the InChIKey of [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol?
The InChIKey is YTQVXICAUULHFO-XZNRUFCYSA-N. The full InChI is InChI=1S/C25H31FO6/c1-28-23-13-24(29-2)22(25-12-18(26)11-21(14-27)32-25)10-17(23)9-16-3-5-19(6-4-16)31-20-7-8-30-15-20/h3-6,10,13,18,20-21,25,27H,7-9,11-12,14-15H2,1-2H3/t18-,20-,21-,25+/m0/s1.
What are the key properties of [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol?
[(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol has a molecular weight of 446.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-6-[2,4-dimethoxy-5-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-4-fluorooxan-2-yl]methanol is sourced from PubChem (CID 118973690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).