(3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol

C13H24O10 — CID 59567395

IUPAC(3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILESCCC1(O)OC[C@H](O)C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O
InChIInChI=1S/C13H24O10/c1-2-13(20)11(19)10(5(15)4-21-13)23-12-9(18)8(17)7(16)6(3-14)22-12/h5-12,14-20H,2-4H2,1H3/t5-,6?,7-,8-,9?,10?,11-,12-,13?/m0/s1
InChIKeyLNDQTMBZBYWEOU-BVEMOQQPSA-N
MW340.33 g/mol
LogP-3.98
Rot. Bonds4

About (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol

(3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol (PubChem CID 59567395) has the molecular formula C13H24O10 and a molecular weight of 340.33 g/mol. Its IUPAC name is (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol.

Molecular Properties

Compound Name(3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
PubChem CID59567395
Molecular FormulaC13H24O10
Molecular Weight340.33 g/mol
Exact Mass340.14
IUPAC Name(3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILESCCC1(O)OC[C@H](O)C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O
InChIInChI=1S/C13H24O10/c1-2-13(20)11(19)10(5(15)4-21-13)23-12-9(18)8(17)7(16)6(3-14)22-12/h5-12,14-20H,2-4H2,1H3/t5-,6?,7-,8-,9?,10?,11-,12-,13?/m0/s1
InChIKeyLNDQTMBZBYWEOU-BVEMOQQPSA-N
XLogP-3.98
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 5-3.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 2734157
2-(hydroxymethyl)-3-[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 135296253
(2S,3S,4S,5S)-2-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 7332594
(2S,3S,4R,5R)-2-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 7332598
(2S)-3-cyclopropyl-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]propanoic acid
CID 71655825
(2S,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 99721432
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905361
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102486295
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173797
(2R,3S,4S,5R)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 102214945
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol?
The IUPAC name of (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol (CID 59567395) is (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol.
What is the SMILES notation for (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol?
The canonical SMILES for (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol is CCC1(O)OC[C@H](O)C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O.
What is the InChIKey of (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol?
The InChIKey is LNDQTMBZBYWEOU-BVEMOQQPSA-N. The full InChI is InChI=1S/C13H24O10/c1-2-13(20)11(19)10(5(15)4-21-13)23-12-9(18)8(17)7(16)6(3-14)22-12/h5-12,14-20H,2-4H2,1H3/t5-,6?,7-,8-,9?,10?,11-,12-,13?/m0/s1.
What are the key properties of (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol?
(3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol has a molecular weight of 340.33 g/mol, XLogP of -3.98, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol is sourced from PubChem (CID 59567395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).