(6-oxoxanthen-3-yl) hydrogen carbonate

C14H8O5 — CID 87871393

IUPAC(6-oxoxanthen-3-yl) hydrogen carbonate
SMILESO=C(O)Oc1ccc2cc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C14H8O5/c15-10-3-1-8-5-9-2-4-11(18-14(16)17)7-13(9)19-12(8)6-10/h1-7H,(H,16,17)
InChIKeyAODRJQZRPKCWDU-UHFFFAOYSA-N
MW256.21 g/mol
LogP2.95
Rot. Bonds1

About (6-oxoxanthen-3-yl) hydrogen carbonate

(6-oxoxanthen-3-yl) hydrogen carbonate (PubChem CID 87871393) has the molecular formula C14H8O5 and a molecular weight of 256.21 g/mol. Its IUPAC name is (6-oxoxanthen-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(6-oxoxanthen-3-yl) hydrogen carbonate
PubChem CID87871393
Molecular FormulaC14H8O5
Molecular Weight256.21 g/mol
Exact Mass256.04
IUPAC Name(6-oxoxanthen-3-yl) hydrogen carbonate
SMILESO=C(O)Oc1ccc2cc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C14H8O5/c15-10-3-1-8-5-9-2-4-11(18-14(16)17)7-13(9)19-12(8)6-10/h1-7H,(H,16,17)
InChIKeyAODRJQZRPKCWDU-UHFFFAOYSA-N
XLogP2.95
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(6-oxoxanthen-3-yl) phosphate
CID 23576909
[9-(2-methylpropyl)-7-oxophenoxazin-3-yl] hydrogen carbonate
CID 66588407
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
[2-amino-4-(1-benzofuran-2-yl)phenyl] acetate
CID 89335862
(6,7-dihydroxynaphthalen-2-yl) hydrogen carbonate
CID 19781384
(3-carbamoyl-2-oxochromen-7-yl) 4-phenylbenzoate
CID 19185997
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
2-(4-methoxyphenyl)-1-benzofuran-6-ol
CID 14887928
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
1H-indol-6-yl hydrogen carbonate
CID 57316242
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
2-methylpropyl (7-oxophenoxazin-3-yl) carbonate
CID 4126589

Frequently Asked Questions

What is the IUPAC name of (6-oxoxanthen-3-yl) hydrogen carbonate?
The IUPAC name of (6-oxoxanthen-3-yl) hydrogen carbonate (CID 87871393) is (6-oxoxanthen-3-yl) hydrogen carbonate.
What is the SMILES notation for (6-oxoxanthen-3-yl) hydrogen carbonate?
The canonical SMILES for (6-oxoxanthen-3-yl) hydrogen carbonate is O=C(O)Oc1ccc2cc3ccc(=O)cc-3oc2c1.
What is the InChIKey of (6-oxoxanthen-3-yl) hydrogen carbonate?
The InChIKey is AODRJQZRPKCWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O5/c15-10-3-1-8-5-9-2-4-11(18-14(16)17)7-13(9)19-12(8)6-10/h1-7H,(H,16,17).
What are the key properties of (6-oxoxanthen-3-yl) hydrogen carbonate?
(6-oxoxanthen-3-yl) hydrogen carbonate has a molecular weight of 256.21 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxoxanthen-3-yl) hydrogen carbonate is sourced from PubChem (CID 87871393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).