[(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol

C25H26O11 — CID 142309856

IUPAC[(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol
SMILESCOc1c(O)cccc1O.COc1cc(OC)c2c(c1)OC[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2
InChIInChI=1S/C18H18O8.C7H8O3/c1-23-10-6-15(24-2)12-5-11(8-25-16(12)7-10)26-18(22)9-3-13(19)17(21)14(20)4-9;1-10-7-5(8)3-2-4-6(7)9/h3-4,6-7,11,19-21H,5,8H2,1-2H3;2-4,8-9H,1H3/t11-;/m1./s1
InChIKeyROPLODHXLTWGCC-RFVHGSKJSA-N
MW502.47 g/mol
LogP3.09
Rot. Bonds5

About [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol

[(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol (PubChem CID 142309856) has the molecular formula C25H26O11 and a molecular weight of 502.47 g/mol. Its IUPAC name is [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol.

Molecular Properties

Compound Name[(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol
PubChem CID142309856
Molecular FormulaC25H26O11
Molecular Weight502.47 g/mol
Exact Mass502.15
IUPAC Name[(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol
SMILESCOc1c(O)cccc1O.COc1cc(OC)c2c(c1)OC[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2
InChIInChI=1S/C18H18O8.C7H8O3/c1-23-10-6-15(24-2)12-5-11(8-25-16(12)7-10)26-18(22)9-3-13(19)17(21)14(20)4-9;1-10-7-5(8)3-2-4-6(7)9/h3-4,6-7,11,19-21H,5,8H2,1-2H3;2-4,8-9H,1H3/t11-;/m1./s1
InChIKeyROPLODHXLTWGCC-RFVHGSKJSA-N
XLogP3.09
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol?
The IUPAC name of [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol (CID 142309856) is [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol.
What is the SMILES notation for [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol?
The canonical SMILES for [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol is COc1c(O)cccc1O.COc1cc(OC)c2c(c1)OC[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2.
What is the InChIKey of [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol?
The InChIKey is ROPLODHXLTWGCC-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H18O8.C7H8O3/c1-23-10-6-15(24-2)12-5-11(8-25-16(12)7-10)26-18(22)9-3-13(19)17(21)14(20)4-9;1-10-7-5(8)3-2-4-6(7)9/h3-4,6-7,11,19-21H,5,8H2,1-2H3;2-4,8-9H,1H3/t11-;/m1./s1.
What are the key properties of [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol?
[(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol has a molecular weight of 502.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;2-methoxybenzene-1,3-diol is sourced from PubChem (CID 142309856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).