[(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone

C19H20O5 — CID 162989758

IUPAC[(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)[C@H]1O[C@@H]1C[C@H](O)CCc1ccc(O)cc1
InChIInChI=1S/C19H20O5/c20-14-6-1-12(2-7-14)3-8-16(22)11-17-19(24-17)18(23)13-4-9-15(21)10-5-13/h1-2,4-7,9-10,16-17,19-22H,3,8,11H2/t16-,17-,19+/m1/s1
InChIKeySFLXZEYRHVXOSA-LMMKCTJWSA-N
MW328.36 g/mol
LogP2.43
Rot. Bonds7

About [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone

[(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone (PubChem CID 162989758) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone
PubChem CID162989758
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name[(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)[C@H]1O[C@@H]1C[C@H](O)CCc1ccc(O)cc1
InChIInChI=1S/C19H20O5/c20-14-6-1-12(2-7-14)3-8-16(22)11-17-19(24-17)18(23)13-4-9-15(21)10-5-13/h1-2,4-7,9-10,16-17,19-22H,3,8,11H2/t16-,17-,19+/m1/s1
InChIKeySFLXZEYRHVXOSA-LMMKCTJWSA-N
XLogP2.43
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70651319
2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol
CID 75181127
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
CID 11034432
4-[3-hydroxy-4-(4-hydroxyphenyl)butyl]phenol
CID 66690172
phenyl-[3-(2-phenylethyl)oxiran-2-yl]methanone
CID 11021385
(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
CID 102176225
4-(3-amino-3-hydroxypropyl)phenol
CID 57225186
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-phenylmethanone
CID 101254811
(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10896097
(2S)-2-hydroxy-5-(4-hydroxyphenyl)pentanoic acid
CID 139906283
4-(4-hydroxyphenyl)-2-iodobutanamide
CID 57297993

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone (CID 162989758) is [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)[C@H]1O[C@@H]1C[C@H](O)CCc1ccc(O)cc1.
What is the InChIKey of [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is SFLXZEYRHVXOSA-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H20O5/c20-14-6-1-12(2-7-14)3-8-16(22)11-17-19(24-17)18(23)13-4-9-15(21)10-5-13/h1-2,4-7,9-10,16-17,19-22H,3,8,11H2/t16-,17-,19+/m1/s1.
What are the key properties of [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone?
[(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 328.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(2R)-2-hydroxy-4-(4-hydroxyphenyl)butyl]oxiran-2-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 162989758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).