(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate

C12H12O5 — CID 70592341

IUPAC(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate
SMILESCOc1cc(OC(=O)O)cc2c(C)c(C)oc12
InChIInChI=1S/C12H12O5/c1-6-7(2)16-11-9(6)4-8(17-12(13)14)5-10(11)15-3/h4-5H,1-3H3,(H,13,14)
InChIKeyYQEMAYWREQMCNS-UHFFFAOYSA-N
MW236.22 g/mol
LogP3.12
Rot. Bonds2

About (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate

(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate (PubChem CID 70592341) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate
PubChem CID70592341
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate
SMILESCOc1cc(OC(=O)O)cc2c(C)c(C)oc12
InChIInChI=1S/C12H12O5/c1-6-7(2)16-11-9(6)4-8(17-12(13)14)5-10(11)15-3/h4-5H,1-3H3,(H,13,14)
InChIKeyYQEMAYWREQMCNS-UHFFFAOYSA-N
XLogP3.12
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2,3-dimethyl-1-benzofuran-5-carboxylic acid
CID 23468813
(3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate
CID 57255008
N-hydroxy-6,8-dimethoxy-4-methyl-2-oxochromene-3-carboxamide
CID 134912070
(3,4-dimethoxy-5-methylphenyl) carbamate
CID 137496304
(2-hydroxy-4-methoxy-3,6-dimethylphenyl) hydrogen carbonate
CID 87860569
N-(2,4-dimethoxyphenyl)-2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4967889
6-hydroxy-7-methoxy-2,3-dimethyl-1-benzofuran-5-carbaldehyde
CID 82392798
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
5-amino-2,3-dimethyl-1-benzofuran-7-carboxylic acid
CID 84673019
8-methoxy-6-methyl-4-oxochromene-2-carboxylic acid
CID 847725
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
9-methoxy-2,3,5-trimethylfuro[3,2-g]chromen-7-one
CID 10106552

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate?
The IUPAC name of (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate (CID 70592341) is (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate.
What is the SMILES notation for (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate?
The canonical SMILES for (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate is COc1cc(OC(=O)O)cc2c(C)c(C)oc12.
What is the InChIKey of (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate?
The InChIKey is YQEMAYWREQMCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-6-7(2)16-11-9(6)4-8(17-12(13)14)5-10(11)15-3/h4-5H,1-3H3,(H,13,14).
What are the key properties of (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate?
(7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate has a molecular weight of 236.22 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2,3-dimethyl-1-benzofuran-5-yl) hydrogen carbonate is sourced from PubChem (CID 70592341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).