(5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

C15H21NO3 — CID 155314047

IUPAC(5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
SMILESOc1ccc2c(c1O)CC[C@@H](NC1CCCC1)[C@@H]2O
InChIInChI=1S/C15H21NO3/c17-13-8-6-10-11(15(13)19)5-7-12(14(10)18)16-9-3-1-2-4-9/h6,8-9,12,14,16-19H,1-5,7H2/t12-,14-/m1/s1
InChIKeyCALZDBOFBGCWQC-TZMCWYRMSA-N
MW263.34 g/mol
LogP1.98
Rot. Bonds2

About (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

(5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol (PubChem CID 155314047) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol.

Molecular Properties

Compound Name(5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
PubChem CID155314047
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
SMILESOc1ccc2c(c1O)CC[C@@H](NC1CCCC1)[C@@H]2O
InChIInChI=1S/C15H21NO3/c17-13-8-6-10-11(15(13)19)5-7-12(14(10)18)16-9-3-1-2-4-9/h6,8-9,12,14,16-19H,1-5,7H2/t12-,14-/m1/s1
InChIKeyCALZDBOFBGCWQC-TZMCWYRMSA-N
XLogP1.98
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
The IUPAC name of (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol (CID 155314047) is (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol.
What is the SMILES notation for (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
The canonical SMILES for (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol is Oc1ccc2c(c1O)CC[C@@H](NC1CCCC1)[C@@H]2O.
What is the InChIKey of (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
The InChIKey is CALZDBOFBGCWQC-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21NO3/c17-13-8-6-10-11(15(13)19)5-7-12(14(10)18)16-9-3-1-2-4-9/h6,8-9,12,14,16-19H,1-5,7H2/t12-,14-/m1/s1.
What are the key properties of (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol?
(5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol has a molecular weight of 263.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(cyclopentylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol is sourced from PubChem (CID 155314047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).