4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol

C8H15NO3 — CID 89194767

IUPAC4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol
SMILESNC[C@@H](O)C1CCC(O)=C(O)C1
InChIInChI=1S/C8H15NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5,8,10-12H,1-4,9H2/t5?,8-/m1/s1
InChIKeyWJWJPICSDILOBW-XCGJVMPOSA-N
MW173.21 g/mol
LogP0.43
Rot. Bonds2

About 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol

4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol (PubChem CID 89194767) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol
PubChem CID89194767
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol
SMILESNC[C@@H](O)C1CCC(O)=C(O)C1
InChIInChI=1S/C8H15NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5,8,10-12H,1-4,9H2/t5?,8-/m1/s1
InChIKeyWJWJPICSDILOBW-XCGJVMPOSA-N
XLogP0.43
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol?
The IUPAC name of 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol (CID 89194767) is 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol.
What is the SMILES notation for 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol?
The canonical SMILES for 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol is NC[C@@H](O)C1CCC(O)=C(O)C1.
What is the InChIKey of 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol?
The InChIKey is WJWJPICSDILOBW-XCGJVMPOSA-N. The full InChI is InChI=1S/C8H15NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5,8,10-12H,1-4,9H2/t5?,8-/m1/s1.
What are the key properties of 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol?
4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol has a molecular weight of 173.21 g/mol, XLogP of 0.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-amino-1-hydroxyethyl]cyclohexene-1,2-diol is sourced from PubChem (CID 89194767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).