[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate

C10H12O6 — CID 122655177

IUPAC[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate
SMILESCOc1cc(CO)c(OC(=O)O)cc1OC
InChIInChI=1S/C10H12O6/c1-14-8-3-6(5-11)7(16-10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3,(H,12,13)
InChIKeyQJMHKUBCUYNMCP-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.25
Rot. Bonds4

About [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate

[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate (PubChem CID 122655177) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate
PubChem CID122655177
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate
SMILESCOc1cc(CO)c(OC(=O)O)cc1OC
InChIInChI=1S/C10H12O6/c1-14-8-3-6(5-11)7(16-10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3,(H,12,13)
InChIKeyQJMHKUBCUYNMCP-UHFFFAOYSA-N
XLogP1.25
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 165394364
2-[5-chloro-4-(hydroxymethyl)-2-methoxyphenoxy]acetic acid
CID 97179048
[2-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]selanyl-4,5-dimethoxyphenyl]methanol
CID 132556150
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007
(4,5-dimethoxy-2-phenacylphenyl) acetate
CID 70083243
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 134578778
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 54919137
(4,5-dibromo-2-methoxyphenyl)methanol
CID 118601977

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate?
The IUPAC name of [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate (CID 122655177) is [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate.
What is the SMILES notation for [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate?
The canonical SMILES for [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate is COc1cc(CO)c(OC(=O)O)cc1OC.
What is the InChIKey of [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate?
The InChIKey is QJMHKUBCUYNMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-14-8-3-6(5-11)7(16-10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3,(H,12,13).
What are the key properties of [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate?
[2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate has a molecular weight of 228.20 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4,5-dimethoxyphenyl] hydrogen carbonate is sourced from PubChem (CID 122655177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).