(3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol

C12H22O9 — CID 91845536

IUPAC(3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol
SMILESCO[C@H]1[C@H](O[C@H]2[C@H](CO)OC(O)[C@@H]2O)OC[C@@H](OC)[C@@H]1O
InChIInChI=1S/C12H22O9/c1-17-6-4-19-12(10(18-2)7(6)14)21-9-5(3-13)20-11(16)8(9)15/h5-16H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+,11?,12-/m0/s1
InChIKeyNIFOANTXJXBDPK-JYDYGREQSA-N
MW310.30 g/mol
LogP-2.81
Rot. Bonds5

About (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol

(3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol (PubChem CID 91845536) has the molecular formula C12H22O9 and a molecular weight of 310.30 g/mol. Its IUPAC name is (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol.

Molecular Properties

Compound Name(3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol
PubChem CID91845536
Molecular FormulaC12H22O9
Molecular Weight310.30 g/mol
Exact Mass310.13
IUPAC Name(3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol
SMILESCO[C@H]1[C@H](O[C@H]2[C@H](CO)OC(O)[C@@H]2O)OC[C@@H](OC)[C@@H]1O
InChIInChI=1S/C12H22O9/c1-17-6-4-19-12(10(18-2)7(6)14)21-9-5(3-13)20-11(16)8(9)15/h5-16H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+,11?,12-/m0/s1
InChIKeyNIFOANTXJXBDPK-JYDYGREQSA-N
XLogP-2.81
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4S,5R,6S)-6-[(2R,3R,4S,5S)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-methoxyoxane-3,4-diol
CID 91857116
(2R,3S,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolane-2,3-diol
CID 130976876
(3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 91851689
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156616825
(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 56611045
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 163586999
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 91847929
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91849397
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 102594811
(3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxyoxane-2,3,5-triol
CID 90472763
(2S,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxy(2,3,4,5,6-13C5)oxane-2,3,5-triol
CID 171713800
(2R,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol?
The IUPAC name of (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol (CID 91845536) is (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol.
What is the SMILES notation for (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol?
The canonical SMILES for (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol is CO[C@H]1[C@H](O[C@H]2[C@H](CO)OC(O)[C@@H]2O)OC[C@@H](OC)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol?
The InChIKey is NIFOANTXJXBDPK-JYDYGREQSA-N. The full InChI is InChI=1S/C12H22O9/c1-17-6-4-19-12(10(18-2)7(6)14)21-9-5(3-13)20-11(16)8(9)15/h5-16H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+,11?,12-/m0/s1.
What are the key properties of (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol?
(3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol has a molecular weight of 310.30 g/mol, XLogP of -2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolane-2,3-diol is sourced from PubChem (CID 91845536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).