(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane

C19H37NO4S — CID 143954872

IUPAC(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane
SMILESC/C=C\C(=C/CC(O)CC(N)(O)O)S(=O)CC1CCCCC1.CCC
InChIInChI=1S/C16H29NO4S.C3H8/c1-2-6-15(10-9-14(18)11-16(17,19)20)22(21)12-13-7-4-3-5-8-13;1-3-2/h2,6,10,13-14,18-20H,3-5,7-9,11-12,17H2,1H3;3H2,1-2H3/b6-2-,15-10+;
InChIKeyOZOIIBRUUCVXBF-VQXFZVQWSA-N
MW375.58 g/mol
LogP2.93
Rot. Bonds8

About (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane

(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane (PubChem CID 143954872) has the molecular formula C19H37NO4S and a molecular weight of 375.58 g/mol. Its IUPAC name is (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane.

Molecular Properties

Compound Name(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane
PubChem CID143954872
Molecular FormulaC19H37NO4S
Molecular Weight375.58 g/mol
Exact Mass375.24
IUPAC Name(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane
SMILESC/C=C\C(=C/CC(O)CC(N)(O)O)S(=O)CC1CCCCC1.CCC
InChIInChI=1S/C16H29NO4S.C3H8/c1-2-6-15(10-9-14(18)11-16(17,19)20)22(21)12-13-7-4-3-5-8-13;1-3-2/h2,6,10,13-14,18-20H,3-5,7-9,11-12,17H2,1H3;3H2,1-2H3/b6-2-,15-10+;
InChIKeyOZOIIBRUUCVXBF-VQXFZVQWSA-N
XLogP2.93
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 52.93
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'}

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Related Compounds

(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane
CID 143954777
(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol
CID 143954778
(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol
CID 143954873

Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane?
The IUPAC name of (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane (CID 143954872) is (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane.
What is the SMILES notation for (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane?
The canonical SMILES for (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane is C/C=C\C(=C/CC(O)CC(N)(O)O)S(=O)CC1CCCCC1.CCC.
What is the InChIKey of (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane?
The InChIKey is OZOIIBRUUCVXBF-VQXFZVQWSA-N. The full InChI is InChI=1S/C16H29NO4S.C3H8/c1-2-6-15(10-9-14(18)11-16(17,19)20)22(21)12-13-7-4-3-5-8-13;1-3-2/h2,6,10,13-14,18-20H,3-5,7-9,11-12,17H2,1H3;3H2,1-2H3/b6-2-,15-10+;.
What are the key properties of (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane?
(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane has a molecular weight of 375.58 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane is sourced from PubChem (CID 143954872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).