(6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol

C17H19NO4 — CID 155598202

IUPAC(6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
SMILESOc1ccc(CN[C@H]2CCc3cc(O)c(O)cc3C2)cc1O
InChIInChI=1S/C17H19NO4/c19-14-4-1-10(5-15(14)20)9-18-13-3-2-11-7-16(21)17(22)8-12(11)6-13/h1,4-5,7-8,13,18-22H,2-3,6,9H2/t13-/m0/s1
InChIKeyQKDJAFGGMWBHJM-ZDUSSCGKSA-N
MW301.34 g/mol
LogP2.16
Rot. Bonds3

About (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol

(6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol (PubChem CID 155598202) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name(6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
PubChem CID155598202
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
SMILESOc1ccc(CN[C@H]2CCc3cc(O)c(O)cc3C2)cc1O
InChIInChI=1S/C17H19NO4/c19-14-4-1-10(5-15(14)20)9-18-13-3-2-11-7-16(21)17(22)8-12(11)6-13/h1,4-5,7-8,13,18-22H,2-3,6,9H2/t13-/m0/s1
InChIKeyQKDJAFGGMWBHJM-ZDUSSCGKSA-N
XLogP2.16
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol?
The IUPAC name of (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol (CID 155598202) is (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol.
What is the SMILES notation for (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol?
The canonical SMILES for (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol is Oc1ccc(CN[C@H]2CCc3cc(O)c(O)cc3C2)cc1O.
What is the InChIKey of (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol?
The InChIKey is QKDJAFGGMWBHJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO4/c19-14-4-1-10(5-15(14)20)9-18-13-3-2-11-7-16(21)17(22)8-12(11)6-13/h1,4-5,7-8,13,18-22H,2-3,6,9H2/t13-/m0/s1.
What are the key properties of (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol?
(6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol has a molecular weight of 301.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol is sourced from PubChem (CID 155598202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).