(2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal

C14H28O10 — CID 159406025

IUPAC(2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal
SMILESCCC(O)[C@@H](O)[C@@H](O)C(O)C=O.CCC1O[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/2C7H14O5/c1-2-3-4(8)5(9)6(10)7(11)12-3;1-2-4(9)6(11)7(12)5(10)3-8/h3-11H,2H2,1H3;3-7,9-12H,2H2,1H3/t3?,4-,5-,6?,7+;4?,5?,6-,7+/m11/s1
InChIKeyLNYPDUUSZIBWDN-YGWWLSOHSA-N
MW356.37 g/mol
LogP-3.76
Rot. Bonds6

About (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal

(2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal (PubChem CID 159406025) has the molecular formula C14H28O10 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal.

Molecular Properties

Compound Name(2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal
PubChem CID159406025
Molecular FormulaC14H28O10
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Name(2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal
SMILESCCC(O)[C@@H](O)[C@@H](O)C(O)C=O.CCC1O[C@H](O)C(O)[C@H](O)[C@@H]1O
InChIInChI=1S/2C7H14O5/c1-2-3-4(8)5(9)6(10)7(11)12-3;1-2-4(9)6(11)7(12)5(10)3-8/h3-11H,2H2,1H3;3-7,9-12H,2H2,1H3/t3?,4-,5-,6?,7+;4?,5?,6-,7+/m11/s1
InChIKeyLNYPDUUSZIBWDN-YGWWLSOHSA-N
XLogP-3.76
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 5-3.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-6-ethyloxane-2,3,4,5-tetrol
CID 163614233
(2R,6S)-6-ethyloxane-2,3,4,5-tetrol
CID 138718011
(2S,3R,4S,5S,6R)-6-ethyloxane-2,3,4,5-tetrol
CID 58340219
(6R)-6-ethyloxane-2,3,4,5-tetrol
CID 59974126
(2S,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 172768726
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 174866109
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87293664
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87122434
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87871934
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CID 173368353
O-methylhydroxylamine;bis((2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal)
CID 87931071

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal?
The IUPAC name of (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal (CID 159406025) is (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal.
What is the SMILES notation for (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal?
The canonical SMILES for (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal is CCC(O)[C@@H](O)[C@@H](O)C(O)C=O.CCC1O[C@H](O)C(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal?
The InChIKey is LNYPDUUSZIBWDN-YGWWLSOHSA-N. The full InChI is InChI=1S/2C7H14O5/c1-2-3-4(8)5(9)6(10)7(11)12-3;1-2-4(9)6(11)7(12)5(10)3-8/h3-11H,2H2,1H3;3-7,9-12H,2H2,1H3/t3?,4-,5-,6?,7+;4?,5?,6-,7+/m11/s1.
What are the key properties of (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal?
(2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal has a molecular weight of 356.37 g/mol, XLogP of -3.76, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal is sourced from PubChem (CID 159406025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).