(3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one

C12H16O4 — CID 11790833

IUPAC(3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C12H16O4/c1-9(13)12(15)11(14)8-16-7-10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyRWZATQKQMVVYJV-RYUDHWBXSA-N
MW224.26 g/mol
LogP0.51
Rot. Bonds6

About (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one

(3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one (PubChem CID 11790833) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one.

Molecular Properties

Compound Name(3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one
PubChem CID11790833
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C12H16O4/c1-9(13)12(15)11(14)8-16-7-10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyRWZATQKQMVVYJV-RYUDHWBXSA-N
XLogP0.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one?
The IUPAC name of (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one (CID 11790833) is (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one.
What is the SMILES notation for (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one?
The canonical SMILES for (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one is CC(=O)[C@H](O)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one?
The InChIKey is RWZATQKQMVVYJV-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(13)12(15)11(14)8-16-7-10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one?
(3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one has a molecular weight of 224.26 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dihydroxy-5-phenylmethoxypentan-2-one is sourced from PubChem (CID 11790833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).