(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol

C21H24O7 — CID 69248049

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol
SMILESCOc1cc(C=Cc2ccccc2)cc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C21H24O7/c1-26-15-9-14(8-7-13-5-3-2-4-6-13)10-16(11-15)27-21-20(25)19(24)18(23)17(12-22)28-21/h2-11,17-25H,12H2,1H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyGDUVAVABFLPIBP-AWGDKMGJSA-N
MW388.42 g/mol
LogP1.04
Rot. Bonds6

About (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol (PubChem CID 69248049) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol
PubChem CID69248049
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol
SMILESCOc1cc(C=Cc2ccccc2)cc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C21H24O7/c1-26-15-9-14(8-7-13-5-3-2-4-6-13)10-16(11-15)27-21-20(25)19(24)18(23)17(12-22)28-21/h2-11,17-25H,12H2,1H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyGDUVAVABFLPIBP-AWGDKMGJSA-N
XLogP1.04
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6R)-2-[4-[2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162878012
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23271974
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-[2-(4-hydroxyphenyl)ethenyl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 69179926
(2S,4S,5S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163187438
(2R,3R,4R,5S,6S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51418060
(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69245694
(2R,3R,4S,5R,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163001697
2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5062
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72727112
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol (CID 69248049) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol is COc1cc(C=Cc2ccccc2)cc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol?
The InChIKey is GDUVAVABFLPIBP-AWGDKMGJSA-N. The full InChI is InChI=1S/C21H24O7/c1-26-15-9-14(8-7-13-5-3-2-4-6-13)10-16(11-15)27-21-20(25)19(24)18(23)17(12-22)28-21/h2-11,17-25H,12H2,1H3/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol has a molecular weight of 388.42 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-methoxy-5-(2-phenylethenyl)phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 69248049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).