(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol

C16H16O5 — CID 162862077

IUPAC(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
SMILESOc1cc(O)c2c(c1)C[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIInChI=1S/C16H16O5/c17-10-3-9-4-11(8-1-2-13(18)16(21)5-8)15(20)7-12(9)14(19)6-10/h1-3,5-6,11,15,17-21H,4,7H2/t11-,15+/m0/s1
InChIKeyIUIXNLXBIRTHMO-XHDPSFHLSA-N
MW288.30 g/mol
LogP1.75
Rot. Bonds1

About (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol

(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol (PubChem CID 162862077) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol.

Molecular Properties

Compound Name(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
PubChem CID162862077
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
SMILESOc1cc(O)c2c(c1)C[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIInChI=1S/C16H16O5/c17-10-3-9-4-11(8-1-2-13(18)16(21)5-8)15(20)7-12(9)14(19)6-10/h1-3,5-6,11,15,17-21H,4,7H2/t11-,15+/m0/s1
InChIKeyIUIXNLXBIRTHMO-XHDPSFHLSA-N
XLogP1.75
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 68733460
(6R,7R)-6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 135249318
6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 126500204
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
[(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate
CID 164619023
2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175607583
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
(3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol
CID 118886882
4-carboxy-2,6-dihydroxyphenolate;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 54725816
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
The IUPAC name of (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol (CID 162862077) is (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol.
What is the SMILES notation for (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
The canonical SMILES for (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol is Oc1cc(O)c2c(c1)C[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2.
What is the InChIKey of (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
The InChIKey is IUIXNLXBIRTHMO-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H16O5/c17-10-3-9-4-11(8-1-2-13(18)16(21)5-8)15(20)7-12(9)14(19)6-10/h1-3,5-6,11,15,17-21H,4,7H2/t11-,15+/m0/s1.
What are the key properties of (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol?
(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol has a molecular weight of 288.30 g/mol, XLogP of 1.75, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol is sourced from PubChem (CID 162862077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).