(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one

C28H39NO4 — CID 102048204

IUPAC(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one
SMILESCCCCCCCCN/C=C/C(=O)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C28H39NO4/c1-2-3-4-5-6-13-19-29-20-18-26(30)28(33-22-25-16-11-8-12-17-25)27(31)23-32-21-24-14-9-7-10-15-24/h7-12,14-18,20,27-29,31H,2-6,13,19,21-23H2,1H3/b20-18+/t27-,28+/m1/s1
InChIKeyCCPYVSCTAPBIMN-WIEQQYTHSA-N
MW453.62 g/mol
LogP5.18
Rot. Bonds18

About (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one

(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one (PubChem CID 102048204) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one.

Molecular Properties

Compound Name(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one
PubChem CID102048204
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one
SMILESCCCCCCCCN/C=C/C(=O)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C28H39NO4/c1-2-3-4-5-6-13-19-29-20-18-26(30)28(33-22-25-16-11-8-12-17-25)27(31)23-32-21-24-14-9-7-10-15-24/h7-12,14-18,20,27-29,31H,2-6,13,19,21-23H2,1H3/b20-18+/t27-,28+/m1/s1
InChIKeyCCPYVSCTAPBIMN-WIEQQYTHSA-N
XLogP5.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one
CID 102048207
(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 102492233
S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate
CID 100958277
(Z,2E,5R)-5-hydroxy-2-[(octylamino)methylidene]-4,6-bis(phenylmethoxy)hex-3-enal
CID 102492240
(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
CID 57359772
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
CID 163260132
N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one?
The IUPAC name of (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one (CID 102048204) is (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one.
What is the SMILES notation for (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one?
The canonical SMILES for (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one is CCCCCCCCN/C=C/C(=O)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one?
The InChIKey is CCPYVSCTAPBIMN-WIEQQYTHSA-N. The full InChI is InChI=1S/C28H39NO4/c1-2-3-4-5-6-13-19-29-20-18-26(30)28(33-22-25-16-11-8-12-17-25)27(31)23-32-21-24-14-9-7-10-15-24/h7-12,14-18,20,27-29,31H,2-6,13,19,21-23H2,1H3/b20-18+/t27-,28+/m1/s1.
What are the key properties of (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one?
(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one has a molecular weight of 453.62 g/mol, XLogP of 5.18, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one is sourced from PubChem (CID 102048204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).