methyl (3,4,5-trihydroxyphenyl) carbonate

C8H8O6 — CID 58789578

IUPACmethyl (3,4,5-trihydroxyphenyl) carbonate
SMILESCOC(=O)Oc1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O6/c1-13-8(12)14-4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
InChIKeyPRDKUQQBJZQHBS-UHFFFAOYSA-N
MW200.15 g/mol
LogP0.95
Rot. Bonds1

About methyl (3,4,5-trihydroxyphenyl) carbonate

methyl (3,4,5-trihydroxyphenyl) carbonate (PubChem CID 58789578) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is methyl (3,4,5-trihydroxyphenyl) carbonate.

Molecular Properties

Compound Namemethyl (3,4,5-trihydroxyphenyl) carbonate
PubChem CID58789578
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Namemethyl (3,4,5-trihydroxyphenyl) carbonate
SMILESCOC(=O)Oc1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O6/c1-13-8(12)14-4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
InChIKeyPRDKUQQBJZQHBS-UHFFFAOYSA-N
XLogP0.95
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethoxyphenol
CID 7041
3,4,5-Trimethoxyphenol
CID 69505
3-Methoxycatechol
CID 13622
2,6-Dimethoxyhydroquinone
CID 96038
2-Methoxybenzene-1,4-diol
CID 69988
3,4-Dimethoxyphenol
CID 16251
Iretol
CID 4303263
Koaburaside
CID 5318820
2,4-Dimethoxyphenol
CID 593006
2,5-Dimethoxybenzene-1,4-diol
CID 97641
4-Methoxyresorcinol
CID 3083936
Tachioside
CID 11962143

Frequently Asked Questions

What is the IUPAC name of methyl (3,4,5-trihydroxyphenyl) carbonate?
The IUPAC name of methyl (3,4,5-trihydroxyphenyl) carbonate (CID 58789578) is methyl (3,4,5-trihydroxyphenyl) carbonate.
What is the SMILES notation for methyl (3,4,5-trihydroxyphenyl) carbonate?
The canonical SMILES for methyl (3,4,5-trihydroxyphenyl) carbonate is COC(=O)Oc1cc(O)c(O)c(O)c1.
What is the InChIKey of methyl (3,4,5-trihydroxyphenyl) carbonate?
The InChIKey is PRDKUQQBJZQHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c1-13-8(12)14-4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3.
What are the key properties of methyl (3,4,5-trihydroxyphenyl) carbonate?
methyl (3,4,5-trihydroxyphenyl) carbonate has a molecular weight of 200.15 g/mol, XLogP of 0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3,4,5-trihydroxyphenyl) carbonate is sourced from PubChem (CID 58789578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).