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

C24H31NO4 — CID 102048207

IUPAC(E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one
SMILESCCN(/C=C/C(=O)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)CC
InChIInChI=1S/C24H31NO4/c1-3-25(4-2)16-15-22(26)24(29-18-21-13-9-6-10-14-21)23(27)19-28-17-20-11-7-5-8-12-20/h5-16,23-24,27H,3-4,17-19H2,1-2H3/b16-15+/t23-,24+/m1/s1
InChIKeyQRCVLGGPQWECJD-DYQZOYDYSA-N
MW397.51 g/mol
LogP3.57
Rot. Bonds13

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

(E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one (PubChem CID 102048207) has the molecular formula C24H31NO4 and a molecular weight of 397.51 g/mol. Its IUPAC name is (E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one.

Molecular Properties

Compound Name(E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one
PubChem CID102048207
Molecular FormulaC24H31NO4
Molecular Weight397.51 g/mol
Exact Mass397.23
IUPAC Name(E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one
SMILESCCN(/C=C/C(=O)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)CC
InChIInChI=1S/C24H31NO4/c1-3-25(4-2)16-15-22(26)24(29-18-21-13-9-6-10-14-21)23(27)19-28-17-20-11-7-5-8-12-20/h5-16,23-24,27H,3-4,17-19H2,1-2H3/b16-15+/t23-,24+/m1/s1
InChIKeyQRCVLGGPQWECJD-DYQZOYDYSA-N
XLogP3.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one
CID 102048204
S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate
CID 100958277
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2R,3S,4R,5R)-5-hydroxy-N-[(2R)-2-hydroxypropyl]-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135653
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one?
The IUPAC name of (E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one (CID 102048207) is (E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one.
What is the SMILES notation for (E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one?
The canonical SMILES for (E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one is CCN(/C=C/C(=O)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)CC.
What is the InChIKey of (E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one?
The InChIKey is QRCVLGGPQWECJD-DYQZOYDYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-3-25(4-2)16-15-22(26)24(29-18-21-13-9-6-10-14-21)23(27)19-28-17-20-11-7-5-8-12-20/h5-16,23-24,27H,3-4,17-19H2,1-2H3/b16-15+/t23-,24+/m1/s1.
What are the key properties of (E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one?
(E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one has a molecular weight of 397.51 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one is sourced from PubChem (CID 102048207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).