ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate

C22H26O5 — CID 101435706

IUPACethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
SMILESCCOC(=O)CC(=O)[C@@H](OCc1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C22H26O5/c1-2-26-21(25)15-20(24)22(27-16-18-11-7-4-8-12-18)19(23)14-13-17-9-5-3-6-10-17/h3-12,19,22-23H,2,13-16H2,1H3/t19-,22+/m1/s1
InChIKeyHKZFOMMLDWARND-KNQAVFIVSA-N
MW370.45 g/mol
LogP3.09
Rot. Bonds11

About ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate

ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate (PubChem CID 101435706) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
PubChem CID101435706
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Nameethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
SMILESCCOC(=O)CC(=O)[C@@H](OCc1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C22H26O5/c1-2-26-21(25)15-20(24)22(27-16-18-11-7-4-8-12-18)19(23)14-13-17-9-5-3-6-10-17/h3-12,19,22-23H,2,13-16H2,1H3/t19-,22+/m1/s1
InChIKeyHKZFOMMLDWARND-KNQAVFIVSA-N
XLogP3.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Soraphen A
CID 5281897
(+)-Crassalactone B
CID 44566459
Crassalactone C
CID 44566460
(2R*,3S*,5R*)-4-Hydroxy-4,5-diphenyl-tetrahydrofuran-2-carboxylic acid
CID 25188731
[(R)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] benzoate
CID 46837312
[(2R,3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
CID 118715696
[(S)-[(2S,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate
CID 118715700
3,6-Anhydro-2-deoxy-7-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone
CID 139189252
(2S,3S,3aR,6aR)-3-hydroxy-2-[(S)-methoxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 155537138
Methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate
CID 45360157
(+)-Crassalactone C
CID 16097756
(4R,5S,6S,7S,8R)-4,5-diethoxy-6,7-dihydroxy-8-phenyloxocan-2-one
CID 9840225

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate?
The IUPAC name of ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate (CID 101435706) is ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate.
What is the SMILES notation for ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate?
The canonical SMILES for ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate is CCOC(=O)CC(=O)[C@@H](OCc1ccccc1)[C@H](O)CCc1ccccc1.
What is the InChIKey of ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate?
The InChIKey is HKZFOMMLDWARND-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H26O5/c1-2-26-21(25)15-20(24)22(27-16-18-11-7-4-8-12-18)19(23)14-13-17-9-5-3-6-10-17/h3-12,19,22-23H,2,13-16H2,1H3/t19-,22+/m1/s1.
What are the key properties of ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate?
ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate has a molecular weight of 370.45 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-hydroxy-3-oxo-7-phenyl-4-phenylmethoxyheptanoate is sourced from PubChem (CID 101435706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).