[(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate

C9H14O12 — CID 54363619

IUPAC[(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate
SMILESO=C(O)OC[C@H](OC(=O)O)[C@@H](OC(=O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H14O12/c10-1-3(11)5(12)6(21-9(17)18)4(20-8(15)16)2-19-7(13)14/h3-6,10-12H,1-2H2,(H,13,14)(H,15,16)(H,17,18)/t3-,4+,5-,6-/m1/s1
InChIKeyUOFPIGVQTDDAPR-JGWLITMVSA-N
MW314.20 g/mol
LogP-1.48
Rot. Bonds8

About [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate

[(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate (PubChem CID 54363619) has the molecular formula C9H14O12 and a molecular weight of 314.20 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate
PubChem CID54363619
Molecular FormulaC9H14O12
Molecular Weight314.20 g/mol
Exact Mass314.05
IUPAC Name[(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate
SMILESO=C(O)OC[C@H](OC(=O)O)[C@@H](OC(=O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H14O12/c10-1-3(11)5(12)6(21-9(17)18)4(20-8(15)16)2-19-7(13)14/h3-6,10-12H,1-2H2,(H,13,14)(H,15,16)(H,17,18)/t3-,4+,5-,6-/m1/s1
InChIKeyUOFPIGVQTDDAPR-JGWLITMVSA-N
XLogP-1.48
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.20
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate with MolForge

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Related Compounds

4-[(2S,3S,4R,5R)-2,3-bis(3-carboxyprop-2-enoyloxy)-4,5,6-trihydroxyhexoxy]-4-oxobut-2-enoic acid
CID 91449850
magnesium;hydride;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hydrogen carbonate
CID 173053155
2-[2-[[2-[(2S,3S,4R,5R)-2,3-bis[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy]-4,5,6-trihydroxyhexoxy]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 57259658
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid
CID 88618861
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate
CID 54349209
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R)-2,3,4-trihydroxybutanoyl]oxypentanoic acid
CID 90765048
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 141273076
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioic S-acid
CID 87079086

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate?
The IUPAC name of [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate (CID 54363619) is [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate.
What is the SMILES notation for [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate?
The canonical SMILES for [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate is O=C(O)OC[C@H](OC(=O)O)[C@@H](OC(=O)O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate?
The InChIKey is UOFPIGVQTDDAPR-JGWLITMVSA-N. The full InChI is InChI=1S/C9H14O12/c10-1-3(11)5(12)6(21-9(17)18)4(20-8(15)16)2-19-7(13)14/h3-6,10-12H,1-2H2,(H,13,14)(H,15,16)(H,17,18)/t3-,4+,5-,6-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate?
[(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate has a molecular weight of 314.20 g/mol, XLogP of -1.48, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-1,2-dicarboxyoxy-4,5,6-trihydroxyhexan-3-yl] hydrogen carbonate is sourced from PubChem (CID 54363619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).