6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol

C16H16O6 — CID 126500204

IUPAC6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
SMILESOc1cc(O)c2c(c1)CC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIInChI=1S/C16H16O6/c17-9-1-7-2-10(13(19)6-11(7)12(18)5-9)8-3-14(20)16(22)15(21)4-8/h1,3-5,10,13,17-22H,2,6H2
InChIKeyBOMPCBQZQPYIIK-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.46
Rot. Bonds1

About 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol

6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol (PubChem CID 126500204) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol.

Molecular Properties

Compound Name6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
PubChem CID126500204
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
SMILESOc1cc(O)c2c(c1)CC(c1cc(O)c(O)c(O)c1)C(O)C2
InChIInChI=1S/C16H16O6/c17-9-1-7-2-10(13(19)6-11(7)12(18)5-9)8-3-14(20)16(22)15(21)4-8/h1,3-5,10,13,17-22H,2,6H2
InChIKeyBOMPCBQZQPYIIK-UHFFFAOYSA-N
XLogP1.46
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.30
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
The IUPAC name of 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol (CID 126500204) is 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol.
What is the SMILES notation for 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
The canonical SMILES for 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol is Oc1cc(O)c2c(c1)CC(c1cc(O)c(O)c(O)c1)C(O)C2.
What is the InChIKey of 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
The InChIKey is BOMPCBQZQPYIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c17-9-1-7-2-10(13(19)6-11(7)12(18)5-9)8-3-14(20)16(22)15(21)4-8/h1,3-5,10,13,17-22H,2,6H2.
What are the key properties of 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol has a molecular weight of 304.30 g/mol, XLogP of 1.46, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol is sourced from PubChem (CID 126500204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).