(1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol

C15H23NO3 — CID 22868686

IUPAC(1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCC(C)(C)C[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIInChI=1S/C15H23NO3/c1-15(2,3)7-9-6-11-10(13(8-16)19-9)4-5-12(17)14(11)18/h4-5,9,13,17-18H,6-8,16H2,1-3H3/t9-,13-/m0/s1
InChIKeyAFHKHKKQJFKBQM-ZANVPECISA-N
MW265.35 g/mol
LogP2.48
Rot. Bonds2

About (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol

(1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 22868686) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name(1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID22868686
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCC(C)(C)C[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIInChI=1S/C15H23NO3/c1-15(2,3)7-9-6-11-10(13(8-16)19-9)4-5-12(17)14(11)18/h4-5,9,13,17-18H,6-8,16H2,1-3H3/t9-,13-/m0/s1
InChIKeyAFHKHKKQJFKBQM-ZANVPECISA-N
XLogP2.48
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.48
H-Bond Donors ≤ 53
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 (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol (CID 22868686) is (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol is CC(C)(C)C[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1.
What is the InChIKey of (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is AFHKHKKQJFKBQM-ZANVPECISA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,3)7-9-6-11-10(13(8-16)19-9)4-5-12(17)14(11)18/h4-5,9,13,17-18H,6-8,16H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol?
(1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 265.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 22868686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).