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

C16H23NO3 — CID 15696466

IUPAC(1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2/t14-,15-/m0/s1
InChIKeyBOKASTZDGGZFET-GJZGRUSLSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds2

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

(1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 15696466) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID15696466
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2/t14-,15-/m0/s1
InChIKeyBOKASTZDGGZFET-GJZGRUSLSA-N
XLogP2.62
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
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,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol (CID 15696466) is (1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol is NC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(O)c2O.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is BOKASTZDGGZFET-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h6-7,10,14-15,18-19H,1-5,8-9,17H2/t14-,15-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol?
(1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 277.36 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 15696466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).