(9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate

C8H6O11 — CID 130405883

IUPAC(9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate
SMILESO=C(O)OC1C(OC(=O)O)C2OC(=O)OC(=O)OC12
InChIInChI=1S/C8H6O11/c9-5(10)15-1-2(16-6(11)12)4-3(1)17-7(13)19-8(14)18-4/h1-4H,(H,9,10)(H,11,12)
InChIKeyDKUXCYPVINFSTE-UHFFFAOYSA-N
MW278.13 g/mol
LogP0.17
Rot. Bonds2

About (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate

(9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate (PubChem CID 130405883) has the molecular formula C8H6O11 and a molecular weight of 278.13 g/mol. Its IUPAC name is (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate.

Molecular Properties

Compound Name(9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate
PubChem CID130405883
Molecular FormulaC8H6O11
Molecular Weight278.13 g/mol
Exact Mass277.99
IUPAC Name(9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate
SMILESO=C(O)OC1C(OC(=O)O)C2OC(=O)OC(=O)OC12
InChIInChI=1S/C8H6O11/c9-5(10)15-1-2(16-6(11)12)4-3(1)17-7(13)19-8(14)18-4/h1-4H,(H,9,10)(H,11,12)
InChIKeyDKUXCYPVINFSTE-UHFFFAOYSA-N
XLogP0.17
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(2-oxo-1,3-dioxolan-4-yl) hydrogen carbonate
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(2-oxo-6-bicyclo[3.1.0]hexanyl) hydrogen carbonate
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(5aR,9aS)-5a,6,7,8,9,9a-hexahydrobenzo[f][1,3,5]trioxepine-2,4-dione
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[(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate
CID 88598950
2-oxo-2-[(4,5,10-trihydroxy-8-oxo-7,9-dioxatricyclo[4.3.1.02,5]decan-3-yl)oxy]acetic acid
CID 166844283
(3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate
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3-azabicyclo[3.1.0]hexan-6-yl hydrogen carbonate
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(1,1,5-trioxo-1,4-thiazinan-3-yl) hydrogen carbonate
CID 67931092
(4S,5S)-2-oxo-1,3-dioxolane-4,5-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate?
The IUPAC name of (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate (CID 130405883) is (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate.
What is the SMILES notation for (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate?
The canonical SMILES for (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate is O=C(O)OC1C(OC(=O)O)C2OC(=O)OC(=O)OC12.
What is the InChIKey of (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate?
The InChIKey is DKUXCYPVINFSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O11/c9-5(10)15-1-2(16-6(11)12)4-3(1)17-7(13)19-8(14)18-4/h1-4H,(H,9,10)(H,11,12).
What are the key properties of (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate?
(9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate has a molecular weight of 278.13 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate is sourced from PubChem (CID 130405883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).