[5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate

C14H12O6 — CID 87670324

IUPAC[5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate
SMILESCc1ccc(COc2coc(OC(=O)O)cc2=O)cc1
InChIInChI=1S/C14H12O6/c1-9-2-4-10(5-3-9)7-18-12-8-19-13(6-11(12)15)20-14(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyHLXBTDCFIVPULP-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.58
Rot. Bonds4

About [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate

[5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate (PubChem CID 87670324) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate
PubChem CID87670324
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name[5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate
SMILESCc1ccc(COc2coc(OC(=O)O)cc2=O)cc1
InChIInChI=1S/C14H12O6/c1-9-2-4-10(5-3-9)7-18-12-8-19-13(6-11(12)15)20-14(16)17/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyHLXBTDCFIVPULP-UHFFFAOYSA-N
XLogP2.58
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-oxo-5-phenylmethoxypyran-2-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 84558631
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
5-[(3-methoxyphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-oxopyran-2-carboxamide
CID 42227339
N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42226983
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178463
5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
CID 16800619
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178461
N-(4-fluorophenyl)-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide
CID 42227224
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 84559638
5-[(4-fluorophenyl)methoxy]-4-oxo-N-[(1S)-1-phenylethyl]pyran-2-carboxamide
CID 42227199
5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
CID 79872561

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate?
The IUPAC name of [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate (CID 87670324) is [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate is Cc1ccc(COc2coc(OC(=O)O)cc2=O)cc1.
What is the InChIKey of [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate?
The InChIKey is HLXBTDCFIVPULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-9-2-4-10(5-3-9)7-18-12-8-19-13(6-11(12)15)20-14(16)17/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate?
[5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate has a molecular weight of 276.24 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methylphenyl)methoxy]-4-oxopyran-2-yl] hydrogen carbonate is sourced from PubChem (CID 87670324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).