(2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate

C11H6O15 — CID 88682749

IUPAC(2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate
SMILESO=C(O)Oc1cc(OC(=O)O)c(OC(=O)O)c(OC(=O)O)c1OC(=O)O
InChIInChI=1S/C11H6O15/c12-7(13)22-2-1-3(23-8(14)15)5(25-10(18)19)6(26-11(20)21)4(2)24-9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyRKRVEORULGZKSP-UHFFFAOYSA-N
MW378.15 g/mol
LogP1.97
Rot. Bonds5

About (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate

(2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate (PubChem CID 88682749) has the molecular formula C11H6O15 and a molecular weight of 378.15 g/mol. Its IUPAC name is (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate
PubChem CID88682749
Molecular FormulaC11H6O15
Molecular Weight378.15 g/mol
Exact Mass377.97
IUPAC Name(2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate
SMILESO=C(O)Oc1cc(OC(=O)O)c(OC(=O)O)c(OC(=O)O)c1OC(=O)O
InChIInChI=1S/C11H6O15/c12-7(13)22-2-1-3(23-8(14)15)5(25-10(18)19)6(26-11(20)21)4(2)24-9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyRKRVEORULGZKSP-UHFFFAOYSA-N
XLogP1.97
TPSA232.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4,5,8-tricarboxyoxy-2,6-dichloronaphthalen-1-yl) hydrogen carbonate
CID 69225400
butane;(4-tert-butyl-2-carboxyoxy-6-methylphenyl) hydrogen carbonate
CID 67234914
(3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate
CID 57255008
[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate
CID 70395721
[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate
CID 122655177
CID 173408230
CID 173408230
(4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate
CID 67801481
(2-hydroxy-4-methoxy-3,6-dimethylphenyl) hydrogen carbonate
CID 87860569
[2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate
CID 69499068
(2-hydroxy-5-iodo-3,4-dimethylphenyl) hydrogen carbonate
CID 87860408
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
(3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate
CID 88743506

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate?
The IUPAC name of (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate (CID 88682749) is (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate?
The canonical SMILES for (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate is O=C(O)Oc1cc(OC(=O)O)c(OC(=O)O)c(OC(=O)O)c1OC(=O)O.
What is the InChIKey of (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate?
The InChIKey is RKRVEORULGZKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O15/c12-7(13)22-2-1-3(23-8(14)15)5(25-10(18)19)6(26-11(20)21)4(2)24-9(16)17/h1H,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate?
(2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate has a molecular weight of 378.15 g/mol, XLogP of 1.97, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetracarboxyoxyphenyl) hydrogen carbonate is sourced from PubChem (CID 88682749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).