[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate

C7H12O8 — CID 87133992

IUPAC[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COC(=O)O
InChIInChI=1S/C7H12O8/c8-1-3(9)5(11)6(12)4(10)2-15-7(13)14/h1,3-6,9-12H,2H2,(H,13,14)/t3-,4+,5+,6-/m0/s1
InChIKeyZAOHHYZBLVRXNQ-KCDKBNATSA-N
MW224.16 g/mol
LogP-2.68
Rot. Bonds6

About [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate

[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate (PubChem CID 87133992) has the molecular formula C7H12O8 and a molecular weight of 224.16 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate
PubChem CID87133992
Molecular FormulaC7H12O8
Molecular Weight224.16 g/mol
Exact Mass224.05
IUPAC Name[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate
SMILESO=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COC(=O)O
InChIInChI=1S/C7H12O8/c8-1-3(9)5(11)6(12)4(10)2-15-7(13)14/h1,3-6,9-12H,2H2,(H,13,14)/t3-,4+,5+,6-/m0/s1
InChIKeyZAOHHYZBLVRXNQ-KCDKBNATSA-N
XLogP-2.68
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 5-2.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 2-oxopropanoate
CID 22871600
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
CID 163029223
butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate
CID 87698654
magnesium;hydride;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hydrogen carbonate
CID 173053155
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] acetate
CID 88706465
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]phosphonamidous acid
CID 87647678
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
CID 88664091
[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
CID 101152395
6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate
CID 102010566
2-aminoacetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87367156
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate?
The IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate (CID 87133992) is [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate.
What is the SMILES notation for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate?
The canonical SMILES for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate is O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COC(=O)O.
What is the InChIKey of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate?
The InChIKey is ZAOHHYZBLVRXNQ-KCDKBNATSA-N. The full InChI is InChI=1S/C7H12O8/c8-1-3(9)5(11)6(12)4(10)2-15-7(13)14/h1,3-6,9-12H,2H2,(H,13,14)/t3-,4+,5+,6-/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate?
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate has a molecular weight of 224.16 g/mol, XLogP of -2.68, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate is sourced from PubChem (CID 87133992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).