(E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal

C8H15NO3 — CID 89046836

IUPAC(E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal
SMILESCC[C@@H](N)[C@H](O)[C@H](O)/C=C/C=O
InChIInChI=1S/C8H15NO3/c1-2-6(9)8(12)7(11)4-3-5-10/h3-8,11-12H,2,9H2,1H3/b4-3+/t6-,7-,8+/m1/s1
InChIKeyYRXJEYJKIVPNHO-UAENDNOJSA-N
MW173.21 g/mol
LogP-0.80
Rot. Bonds5

About (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal

(E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal (PubChem CID 89046836) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal.

Molecular Properties

Compound Name(E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal
PubChem CID89046836
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal
SMILESCC[C@@H](N)[C@H](O)[C@H](O)/C=C/C=O
InChIInChI=1S/C8H15NO3/c1-2-6(9)8(12)7(11)4-3-5-10/h3-8,11-12H,2,9H2,1H3/b4-3+/t6-,7-,8+/m1/s1
InChIKeyYRXJEYJKIVPNHO-UAENDNOJSA-N
XLogP-0.80
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 173171870
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CID 15755837
(Z)-4-hydroxypent-2-enal
CID 89185005
(E)-4,6-dimethyloct-2-enal
CID 87291596
1-aminopropan-1-ol;N,N-dimethylmethanamine;formic acid
CID 174691520
(2R)-2-aminobutane-1,1-diol
CID 148517870
(4S)-4-hydroxynon-2-enal
CID 173082436
(2E,6E)-4-hydroxynona-2,6-dienal
CID 6438523
hexane-3,4-diamine
CID 12656175
(3R,4S)-4-aminohexan-3-ol
CID 640991
5-(diethylamino)-4-hydroxypent-2-enal;propane-1-sulfonic acid
CID 174880943
4-hydroxynonadec-2-enal
CID 3025773

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal?
The IUPAC name of (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal (CID 89046836) is (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal.
What is the SMILES notation for (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal?
The canonical SMILES for (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal is CC[C@@H](N)[C@H](O)[C@H](O)/C=C/C=O.
What is the InChIKey of (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal?
The InChIKey is YRXJEYJKIVPNHO-UAENDNOJSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-6(9)8(12)7(11)4-3-5-10/h3-8,11-12H,2,9H2,1H3/b4-3+/t6-,7-,8+/m1/s1.
What are the key properties of (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal?
(E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal has a molecular weight of 173.21 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S,6R)-6-amino-4,5-dihydroxyoct-2-enal is sourced from PubChem (CID 89046836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).