(2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol

C13H20ClNO2 — CID 71213162

IUPAC(2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol
SMILESC[C@@H]1NC(C)(C)CO[C@@]1(O)C1C=CC=C(Cl)C1
InChIInChI=1S/C13H20ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-6,9-10,15-16H,7-8H2,1-3H3/t9-,10?,13+/m0/s1
InChIKeyIFZFCBUESZBPQX-BOURZNODSA-N
MW257.76 g/mol
LogP2.16
Rot. Bonds1

About (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol

(2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol (PubChem CID 71213162) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol.

Molecular Properties

Compound Name(2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol
PubChem CID71213162
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol
SMILESC[C@@H]1NC(C)(C)CO[C@@]1(O)C1C=CC=C(Cl)C1
InChIInChI=1S/C13H20ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-6,9-10,15-16H,7-8H2,1-3H3/t9-,10?,13+/m0/s1
InChIKeyIFZFCBUESZBPQX-BOURZNODSA-N
XLogP2.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol?
The IUPAC name of (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol (CID 71213162) is (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol.
What is the SMILES notation for (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol?
The canonical SMILES for (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol is C[C@@H]1NC(C)(C)CO[C@@]1(O)C1C=CC=C(Cl)C1.
What is the InChIKey of (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol?
The InChIKey is IFZFCBUESZBPQX-BOURZNODSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-6,9-10,15-16H,7-8H2,1-3H3/t9-,10?,13+/m0/s1.
What are the key properties of (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol?
(2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol has a molecular weight of 257.76 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(5-chlorocyclohexa-2,4-dien-1-yl)-3,5,5-trimethylmorpholin-2-ol is sourced from PubChem (CID 71213162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).