(5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol

C15H28O10 — CID 54065452

IUPAC(5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol
SMILESCOC1C(O)[C@H](O[C@@H]2C(CO)OC(C)(C)C(O)C2O)OC(CO)[C@@H]1O
InChIInChI=1S/C15H28O10/c1-15(2)13(21)9(19)11(7(5-17)25-15)24-14-10(20)12(22-3)8(18)6(4-16)23-14/h6-14,16-21H,4-5H2,1-3H3/t6?,7?,8-,9?,10?,11+,12?,13?,14-/m0/s1
InChIKeyMCPUXYYJYUFDCQ-NTSDWZSVSA-N
MW368.38 g/mol
LogP-3.28
Rot. Bonds5

About (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol

(5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol (PubChem CID 54065452) has the molecular formula C15H28O10 and a molecular weight of 368.38 g/mol. Its IUPAC name is (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol.

Molecular Properties

Compound Name(5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol
PubChem CID54065452
Molecular FormulaC15H28O10
Molecular Weight368.38 g/mol
Exact Mass368.17
IUPAC Name(5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol
SMILESCOC1C(O)[C@H](O[C@@H]2C(CO)OC(C)(C)C(O)C2O)OC(CO)[C@@H]1O
InChIInChI=1S/C15H28O10/c1-15(2)13(21)9(19)11(7(5-17)25-15)24-14-10(20)12(22-3)8(18)6(4-16)23-14/h6-14,16-21H,4-5H2,1-3H3/t6?,7?,8-,9?,10?,11+,12?,13?,14-/m0/s1
InChIKeyMCPUXYYJYUFDCQ-NTSDWZSVSA-N
XLogP-3.28
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.38
LogP ≤ 5-3.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(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,3S,5S)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 90346392
(4R,5R,6R)-4-[(2R,3S,4R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 174061562
4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59916946
2-[4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 177339487
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876
(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,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257
(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
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
(2R,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69030583

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol?
The IUPAC name of (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol (CID 54065452) is (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol.
What is the SMILES notation for (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol?
The canonical SMILES for (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol is COC1C(O)[C@H](O[C@@H]2C(CO)OC(C)(C)C(O)C2O)OC(CO)[C@@H]1O.
What is the InChIKey of (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol?
The InChIKey is MCPUXYYJYUFDCQ-NTSDWZSVSA-N. The full InChI is InChI=1S/C15H28O10/c1-15(2)13(21)9(19)11(7(5-17)25-15)24-14-10(20)12(22-3)8(18)6(4-16)23-14/h6-14,16-21H,4-5H2,1-3H3/t6?,7?,8-,9?,10?,11+,12?,13?,14-/m0/s1.
What are the key properties of (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol?
(5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol has a molecular weight of 368.38 g/mol, XLogP of -3.28, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2,2-dimethyloxane-3,4-diol is sourced from PubChem (CID 54065452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).