(3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol

C12H23NO2 — CID 15042545

IUPAC(3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol
SMILESC=C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-11(14)12(15)10(13)8-9-6-4-3-5-7-9/h2,9-12,14-15H,1,3-8,13H2/t10-,11-,12+/m0/s1
InChIKeyJLOQCKNDISFIAL-SDDRHHMPSA-N
MW213.32 g/mol
LogP1.19
Rot. Bonds5

About (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol

(3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol (PubChem CID 15042545) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol
PubChem CID15042545
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol
SMILESC=C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-11(14)12(15)10(13)8-9-6-4-3-5-7-9/h2,9-12,14-15H,1,3-8,13H2/t10-,11-,12+/m0/s1
InChIKeyJLOQCKNDISFIAL-SDDRHHMPSA-N
XLogP1.19
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol?
The IUPAC name of (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol (CID 15042545) is (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol?
The canonical SMILES for (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol is C=C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol?
The InChIKey is JLOQCKNDISFIAL-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-11(14)12(15)10(13)8-9-6-4-3-5-7-9/h2,9-12,14-15H,1,3-8,13H2/t10-,11-,12+/m0/s1.
What are the key properties of (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol?
(3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol has a molecular weight of 213.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-amino-6-cyclohexylhex-1-ene-3,4-diol is sourced from PubChem (CID 15042545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).