(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol

C17H24O9 — CID 91400750

IUPAC(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol
SMILESCOc1cc(C=CCO)cc(OC)c1[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H24O9/c1-24-10-6-9(4-3-5-18)7-11(25-2)13(10)17(23)16(22)15(21)14(20)12(8-19)26-17/h3-4,6-7,12,14-16,18-23H,5,8H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1
InChIKeyIXLBBZLZBIAMEZ-USACIQFYSA-N
MW372.37 g/mol
LogP-1.67
Rot. Bonds6

About (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol (PubChem CID 91400750) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol
PubChem CID91400750
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol
SMILESCOc1cc(C=CCO)cc(OC)c1[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H24O9/c1-24-10-6-9(4-3-5-18)7-11(25-2)13(10)17(23)16(22)15(21)14(20)12(8-19)26-17/h3-4,6-7,12,14-16,18-23H,5,8H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1
InChIKeyIXLBBZLZBIAMEZ-USACIQFYSA-N
XLogP-1.67
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85192455
3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
CID 90944764
2-(hydroxymethyl)-6-[4-[3-[6-(3-hydroxyprop-1-enyl)-2,4-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 73157310
(2R,3S,4R,5R,6S)-2-[4-[(3S,3aS,6R,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 166640047
(2S,3R,4S,5S,6R)-2-[4-[(1R,2R)-1-hydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163190705
4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol
CID 75111036
2-(hydroxymethyl)-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]oxane-3,4,5-triol
CID 162866219
2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75212561
2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163075967
(2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177475482
(2R,3R,4S,5S,6R)-2-[(2R,3S)-3-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163188533

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol (CID 91400750) is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol is COc1cc(C=CCO)cc(OC)c1[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol?
The InChIKey is IXLBBZLZBIAMEZ-USACIQFYSA-N. The full InChI is InChI=1S/C17H24O9/c1-24-10-6-9(4-3-5-18)7-11(25-2)13(10)17(23)16(22)15(21)14(20)12(8-19)26-17/h3-4,6-7,12,14-16,18-23H,5,8H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol has a molecular weight of 372.37 g/mol, XLogP of -1.67, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 91400750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).