(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol

C25H26O6 — CID 10127088

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3ccc(Oc4ccccc4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26O6/c26-15-21-22(27)23(28)24(29)25(31-21)18-6-4-5-17(14-18)13-16-9-11-20(12-10-16)30-19-7-2-1-3-8-19/h1-12,14,21-29H,13,15H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeyKSTYFKRNVDRYGA-RXFVIIJJSA-N
MW422.48 g/mol
LogP2.58
Rot. Bonds6

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 10127088) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID10127088
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3ccc(Oc4ccccc4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26O6/c26-15-21-22(27)23(28)24(29)25(31-21)18-6-4-5-17(14-18)13-16-9-11-20(12-10-16)30-19-7-2-1-3-8-19/h1-12,14,21-29H,13,15H2/t21-,22-,23+,24-,25+/m1/s1
InChIKeyKSTYFKRNVDRYGA-RXFVIIJJSA-N
XLogP2.58
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol with MolForge

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Related Compounds

1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
CID 173468215
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10237256
N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide
CID 10173356
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 154638816
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol
CID 58422835
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-pyrimidin-5-yloxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 59167837
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[3-[(3-methylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 163888437
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843377
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
2-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol (CID 10127088) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(Cc3ccc(Oc4ccccc4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is KSTYFKRNVDRYGA-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H26O6/c26-15-21-22(27)23(28)24(29)25(31-21)18-6-4-5-17(14-18)13-16-9-11-20(12-10-16)30-19-7-2-1-3-8-19/h1-12,14,21-29H,13,15H2/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 422.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 10127088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).