(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol

C16H22O8 — CID 98277435

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
SMILESCOc1cc(C/C=C/O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2,4-7,12-21H,3,8H2,1H3/b6-2+/t12-,13-,14+,15-,16-/m1/s1
InChIKeyXQIJIPVRXMWYLN-GLIXSRQJSA-N
MW342.34 g/mol
LogP-0.51
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol (PubChem CID 98277435) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
PubChem CID98277435
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
SMILESCOc1cc(C/C=C/O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2,4-7,12-21H,3,8H2,1H3/b6-2+/t12-,13-,14+,15-,16-/m1/s1
InChIKeyXQIJIPVRXMWYLN-GLIXSRQJSA-N
XLogP-0.51
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45359589
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol (CID 98277435) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol is COc1cc(C/C=C/O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol?
The InChIKey is XQIJIPVRXMWYLN-GLIXSRQJSA-N. The full InChI is InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2,4-7,12-21H,3,8H2,1H3/b6-2+/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol has a molecular weight of 342.34 g/mol, XLogP of -0.51, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-2-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 98277435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).