(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol

C28H38O12 — CID 90402416

IUPAC(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
SMILESCc1cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(C)O)c(C)c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O
InChIInChI=1S/C28H38O12/c1-13-9-15(5-7-17(13)37-25-27(3,35)23(33)21(31)19(11-29)39-25)16-6-8-18(14(2)10-16)38-26-28(4,36)24(34)22(32)20(12-30)40-26/h5-10,19-26,29-36H,11-12H2,1-4H3/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyUFFWBCUVYGXXTF-AKZQLHBZSA-N
MW566.60 g/mol
LogP-0.89
Rot. Bonds7

About (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol (PubChem CID 90402416) has the molecular formula C28H38O12 and a molecular weight of 566.60 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
PubChem CID90402416
Molecular FormulaC28H38O12
Molecular Weight566.60 g/mol
Exact Mass566.24
IUPAC Name(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
SMILESCc1cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(C)O)c(C)c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O
InChIInChI=1S/C28H38O12/c1-13-9-15(5-7-17(13)37-25-27(3,35)23(33)21(31)19(11-29)39-25)16-6-8-18(14(2)10-16)38-26-28(4,36)24(34)22(32)20(12-30)40-26/h5-10,19-26,29-36H,11-12H2,1-4H3/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyUFFWBCUVYGXXTF-AKZQLHBZSA-N
XLogP-0.89
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 5-0.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,5S)-6-(hydroxymethyl)-2-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 134423321
6-(hydroxymethyl)-2-[4-[3-(4-methoxy-3-methylphenyl)phenyl]-2-methylphenoxy]-3-methyloxane-3,4,5-triol
CID 123911590
(2R,3S,4S,5S,6R)-2-[4-(5-chloro-2-methylphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 90441523
(2R,3S,4S,5S,6R)-2-[4-(2,5-dimethoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 85471358
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
2-[4-(3-fluoro-2-methoxyphenyl)-2-methylphenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123278905
3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 90402216
6-[[[3-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]methylamino]methyl]oxane-2,3,4,5-tetrol
CID 123864323
(2R,3S,4S,5S,6R)-2-[4-[4-[(2R,3S,4S,5S,6R)-3-amino-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-chlorophenyl]-2-chlorophenoxy]-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 134251136
[2-fluoro-5-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenyl]-morpholin-4-ylmethanone
CID 90441526
2-(4-bromo-2-chlorophenoxy)-6-(hydroxymethyl)-3-methyloxane-3,4,5-triol
CID 123883894
N-methyl-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 85471104

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol (CID 90402416) is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol is Cc1cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(C)O)c(C)c2)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol?
The InChIKey is UFFWBCUVYGXXTF-AKZQLHBZSA-N. The full InChI is InChI=1S/C28H38O12/c1-13-9-15(5-7-17(13)37-25-27(3,35)23(33)21(31)19(11-29)39-25)16-6-8-18(14(2)10-16)38-26-28(4,36)24(34)22(32)20(12-30)40-26/h5-10,19-26,29-36H,11-12H2,1-4H3/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol has a molecular weight of 566.60 g/mol, XLogP of -0.89, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-methyl-2-[2-methyl-4-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 90402416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).