(1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C13H24O10 — CID 149420071

IUPAC(1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOCC1C[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H24O10/c14-2-5-1-6(9(18)11(20)8(5)17)22-13(4-16)12(21)10(19)7(3-15)23-13/h5-12,14-21H,1-4H2/t5?,6-,7+,8+,9?,10-,11-,12?,13+/m0/s1
InChIKeyYSYZMUSUZZPWMN-BVPAXOPTSA-N
MW340.33 g/mol
LogP-4.73
Rot. Bonds5

About (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 149420071) has the molecular formula C13H24O10 and a molecular weight of 340.33 g/mol. Its IUPAC name is (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID149420071
Molecular FormulaC13H24O10
Molecular Weight340.33 g/mol
Exact Mass340.14
IUPAC Name(1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOCC1C[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H24O10/c14-2-5-1-6(9(18)11(20)8(5)17)22-13(4-16)12(21)10(19)7(3-15)23-13/h5-12,14-21H,1-4H2/t5?,6-,7+,8+,9?,10-,11-,12?,13+/m0/s1
InChIKeyYSYZMUSUZZPWMN-BVPAXOPTSA-N
XLogP-4.73
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 5-4.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4S,5R,6S)-6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 163199414
(2R,3S,4S,5S)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-2,3,4-triol
CID 162919608
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173264286
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170923599
(3R,4S,5R,6R)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6326101
(3S,4R,5R,6S)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156614239
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94011386
(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
CID 177418193
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;ethane-1,2-diol
CID 69428885
(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;molecular nitrogen
CID 141027968
(2R,4S,5S)-2-[(2S,3R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-methyloxane-3,4,5-triol
CID 71024599
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;silicic acid
CID 131713215

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 149420071) is (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol is OCC1C[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is YSYZMUSUZZPWMN-BVPAXOPTSA-N. The full InChI is InChI=1S/C13H24O10/c14-2-5-1-6(9(18)11(20)8(5)17)22-13(4-16)12(21)10(19)7(3-15)23-13/h5-12,14-21H,1-4H2/t5?,6-,7+,8+,9?,10-,11-,12?,13+/m0/s1.
What are the key properties of (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 340.33 g/mol, XLogP of -4.73, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-[(2R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 149420071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).