benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate

C17H18O6 — CID 158789867

IUPACbenzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
SMILESCOC(=O)CC1COc2cc(O)ccc21.Oc1cccc(O)c1
InChIInChI=1S/C11H12O4.C6H6O2/c1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10;7-5-2-1-3-6(8)4-5/h2-3,5,7,12H,4,6H2,1H3;1-4,7-8H
InChIKeyISDFOMMCELBSGX-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.53
Rot. Bonds2

About benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate

benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate (PubChem CID 158789867) has the molecular formula C17H18O6 and a molecular weight of 318.32 g/mol. Its IUPAC name is benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Namebenzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
PubChem CID158789867
Molecular FormulaC17H18O6
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Namebenzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
SMILESCOC(=O)CC1COc2cc(O)ccc21.Oc1cccc(O)c1
InChIInChI=1S/C11H12O4.C6H6O2/c1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10;7-5-2-1-3-6(8)4-5/h2-3,5,7,12H,4,6H2,1H3;1-4,7-8H
InChIKeyISDFOMMCELBSGX-UHFFFAOYSA-N
XLogP2.53
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate?
The IUPAC name of benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate (CID 158789867) is benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate.
What is the SMILES notation for benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate?
The canonical SMILES for benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate is COC(=O)CC1COc2cc(O)ccc21.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate?
The InChIKey is ISDFOMMCELBSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C6H6O2/c1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10;7-5-2-1-3-6(8)4-5/h2-3,5,7,12H,4,6H2,1H3;1-4,7-8H.
What are the key properties of benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate?
benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate has a molecular weight of 318.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 158789867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).