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

C12H17NO3 — CID 15696481

IUPAC(1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCC[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIInChI=1S/C12H17NO3/c1-2-7-5-9-8(11(6-13)16-7)3-4-10(14)12(9)15/h3-4,7,11,14-15H,2,5-6,13H2,1H3/t7-,11+/m1/s1
InChIKeyYNUUJSAVGPCWBG-HQJQHLMTSA-N
MW223.27 g/mol
LogP1.45
Rot. Bonds2

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

(1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 15696481) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name(1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID15696481
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCC[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIInChI=1S/C12H17NO3/c1-2-7-5-9-8(11(6-13)16-7)3-4-10(14)12(9)15/h3-4,7,11,14-15H,2,5-6,13H2,1H3/t7-,11+/m1/s1
InChIKeyYNUUJSAVGPCWBG-HQJQHLMTSA-N
XLogP1.45
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.45
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-ethyl-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of (1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol (CID 15696481) is (1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for (1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for (1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol is CC[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1.
What is the InChIKey of (1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is YNUUJSAVGPCWBG-HQJQHLMTSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-7-5-9-8(11(6-13)16-7)3-4-10(14)12(9)15/h3-4,7,11,14-15H,2,5-6,13H2,1H3/t7-,11+/m1/s1.
What are the key properties of (1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol?
(1R,3R)-1-(aminomethyl)-3-ethyl-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 223.27 g/mol, XLogP of 1.45, 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-ethyl-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 15696481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).