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

C18H31NO3S — CID 143954899

IUPAC(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol
SMILESCC/C=C\C=C(/C=C/SCC1CCCCC1)C(O)C(O)(O)CN
InChIInChI=1S/C18H31NO3S/c1-2-3-5-10-16(17(20)18(21,22)14-19)11-12-23-13-15-8-6-4-7-9-15/h3,5,10-12,15,17,20-22H,2,4,6-9,13-14,19H2,1H3/b5-3-,12-11+,16-10+
InChIKeyVKZZPFRBHADZCQ-OQQAZLOYSA-N
MW341.52 g/mol
LogP2.71
Rot. Bonds9

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

(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol (PubChem CID 143954899) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol.

Molecular Properties

Compound Name(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol
PubChem CID143954899
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC Name(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol
SMILESCC/C=C\C=C(/C=C/SCC1CCCCC1)C(O)C(O)(O)CN
InChIInChI=1S/C18H31NO3S/c1-2-3-5-10-16(17(20)18(21,22)14-19)11-12-23-13-15-8-6-4-7-9-15/h3,5,10-12,15,17,20-22H,2,4,6-9,13-14,19H2,1H3/b5-3-,12-11+,16-10+
InChIKeyVKZZPFRBHADZCQ-OQQAZLOYSA-N
XLogP2.71
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 52.71
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]nona-4,6-diene-2,2,3-triol with MolForge

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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
(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]octa-4,6-diene-2,2,3-triol
CID 143954835
(Z,4E)-1-amino-4-[2-(cyclohexylmethylsulfanyl)ethylidene]-2-methylhept-5-en-3-ol;prop-1-yne
CID 143954875
(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]nona-4,6-diene-2,2,3-triol?
The IUPAC name of (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol (CID 143954899) is (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol.
What is the SMILES notation for (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol?
The canonical SMILES for (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol is CC/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]nona-4,6-diene-2,2,3-triol?
The InChIKey is VKZZPFRBHADZCQ-OQQAZLOYSA-N. The full InChI is InChI=1S/C18H31NO3S/c1-2-3-5-10-16(17(20)18(21,22)14-19)11-12-23-13-15-8-6-4-7-9-15/h3,5,10-12,15,17,20-22H,2,4,6-9,13-14,19H2,1H3/b5-3-,12-11+,16-10+.
What are the key properties of (4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol?
(4E,6Z)-1-amino-4-[(E)-2-(cyclohexylmethylsulfanyl)ethenyl]nona-4,6-diene-2,2,3-triol has a molecular weight of 341.52 g/mol, XLogP of 2.71, 9 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]nona-4,6-diene-2,2,3-triol is sourced from PubChem (CID 143954899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).