(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol

C17H29NO3S — CID 143954835

IUPAC(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol
SMILESC/C=C\C=C(/C=C/SCC1CCCCC1)C(O)C(O)(O)CN
InChIInChI=1S/C17H29NO3S/c1-2-3-9-15(16(19)17(20,21)13-18)10-11-22-12-14-7-5-4-6-8-14/h2-3,9-11,14,16,19-21H,4-8,12-13,18H2,1H3/b3-2-,11-10+,15-9+
InChIKeyHUROQNWXOILMIG-RBNJMYHMSA-N
MW327.49 g/mol
LogP2.32
Rot. Bonds8

About (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol

(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol (PubChem CID 143954835) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol.

Molecular Properties

Compound Name(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol
PubChem CID143954835
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Name(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol
SMILESC/C=C\C=C(/C=C/SCC1CCCCC1)C(O)C(O)(O)CN
InChIInChI=1S/C17H29NO3S/c1-2-3-9-15(16(19)17(20,21)13-18)10-11-22-12-14-7-5-4-6-8-14/h2-3,9-11,14,16,19-21H,4-8,12-13,18H2,1H3/b3-2-,11-10+,15-9+
InChIKeyHUROQNWXOILMIG-RBNJMYHMSA-N
XLogP2.32
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5E)-8-amino-5-[2-(cyclohexylmethylsulfanyl)ethylidene]octa-1,3-diene-3,6-diol
CID 143954773
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol;ethane
CID 143954806
(E,4Z)-7-amino-4-[2-(cyclohexylmethylsulfanyl)prop-2-enylidene]hept-2-ene-3,5-diol
CID 143954825
(2E,4E,6E)-10-amino-5-(cyclohexylmethylsulfanyl)-7-methyldeca-2,4,6-triene-2,8-diol
CID 143954833
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne
CID 143954875
(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol
CID 143954899
(4E,6E)-1-amino-4-ethenyl-6-(2-propylpentylsulfanyl)octa-4,6-dien-3-ol
CID 155329114
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol
CID 143954807
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol
CID 143954876

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol?
The IUPAC name of (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol (CID 143954835) is (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol.
What is the SMILES notation for (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol?
The canonical SMILES for (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol is C/C=C\C=C(/C=C/SCC1CCCCC1)C(O)C(O)(O)CN.
What is the InChIKey of (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol?
The InChIKey is HUROQNWXOILMIG-RBNJMYHMSA-N. The full InChI is InChI=1S/C17H29NO3S/c1-2-3-9-15(16(19)17(20,21)13-18)10-11-22-12-14-7-5-4-6-8-14/h2-3,9-11,14,16,19-21H,4-8,12-13,18H2,1H3/b3-2-,11-10+,15-9+.
What are the key properties of (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol?
(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol has a molecular weight of 327.49 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol is sourced from PubChem (CID 143954835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).