(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol

C18H37NO3 — CID 57184518

IUPAC(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol
SMILESCCCCCCCCCC=CCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/t16-,17+,18-/m0/s1
InChIKeyCQKNELOTFUSOTP-KSZLIROESA-N
MW315.50 g/mol
LogP2.89
Rot. Bonds15

About (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol

(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol (PubChem CID 57184518) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol
PubChem CID57184518
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Name(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol
SMILESCCCCCCCCCC=CCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/t16-,17+,18-/m0/s1
InChIKeyCQKNELOTFUSOTP-KSZLIROESA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CID 175410541
[(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium
CID 91819912
(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
CID 159496210
17-aminohexatriacont-27-ene-16,18-diol
CID 123784672
(Z)-octacos-19-ene-10,11-diol
CID 87651448
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol?
The IUPAC name of (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol (CID 57184518) is (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol.
What is the SMILES notation for (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol?
The canonical SMILES for (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol is CCCCCCCCCC=CCCC[C@@H](O)[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol?
The InChIKey is CQKNELOTFUSOTP-KSZLIROESA-N. The full InChI is InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol?
(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol has a molecular weight of 315.50 g/mol, XLogP of 2.89, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol is sourced from PubChem (CID 57184518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).