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

C16H29NO4S — CID 143954873

IUPAC(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol
SMILESC/C=C\C(=C/CC(O)CC(N)(O)O)S(=O)CC1CCCCC1
InChIInChI=1S/C16H29NO4S/c1-2-6-15(10-9-14(18)11-16(17,19)20)22(21)12-13-7-4-3-5-8-13/h2,6,10,13-14,18-20H,3-5,7-9,11-12,17H2,1H3/b6-2-,15-10+
InChIKeyWFFDUAHHVLAQGQ-QNIDQRENSA-N
MW331.48 g/mol
LogP1.51
Rot. Bonds8

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

(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol (PubChem CID 143954873) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol.

Molecular Properties

Compound Name(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol
PubChem CID143954873
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Name(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol
SMILESC/C=C\C(=C/CC(O)CC(N)(O)O)S(=O)CC1CCCCC1
InChIInChI=1S/C16H29NO4S/c1-2-6-15(10-9-14(18)11-16(17,19)20)22(21)12-13-7-4-3-5-8-13/h2,6,10,13-14,18-20H,3-5,7-9,11-12,17H2,1H3/b6-2-,15-10+
InChIKeyWFFDUAHHVLAQGQ-QNIDQRENSA-N
XLogP1.51
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 51.51
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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Launch Full Analysis

Related Compounds

3-Amino-1-[3-(2,2-dimethylhexylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91064938
(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol;ethane
CID 143954777
(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol;propane
CID 143954872
(5E,7Z)-1-amino-6-(cycloheptylmethylsulfanyl)deca-5,7-diene-1,1,3-triol
CID 143954778

Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol?
The IUPAC name of (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol (CID 143954873) is (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol.
What is the SMILES notation for (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol?
The canonical SMILES for (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol is C/C=C\C(=C/CC(O)CC(N)(O)O)S(=O)CC1CCCCC1.
What is the InChIKey of (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol?
The InChIKey is WFFDUAHHVLAQGQ-QNIDQRENSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-2-6-15(10-9-14(18)11-16(17,19)20)22(21)12-13-7-4-3-5-8-13/h2,6,10,13-14,18-20H,3-5,7-9,11-12,17H2,1H3/b6-2-,15-10+.
What are the key properties of (5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol?
(5E,7Z)-1-amino-6-(cyclohexylmethylsulfinyl)nona-5,7-diene-1,1,3-triol has a molecular weight of 331.48 g/mol, XLogP of 1.51, 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 is sourced from PubChem (CID 143954873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).