(3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one

C12H14O3 — CID 10608337

IUPAC(3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)[C@H](Cc2ccccc2)[C@H]1O
InChIInChI=1S/C12H14O3/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,10-11,13H,7H2,1H3/t8-,10+,11-/m0/s1
InChIKeyKDMXAEBSVWXCIC-GDPRMGEGSA-N
MW206.24 g/mol
LogP1.15
Rot. Bonds2

About (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one

(3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one (PubChem CID 10608337) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one
PubChem CID10608337
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)[C@H](Cc2ccccc2)[C@H]1O
InChIInChI=1S/C12H14O3/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,10-11,13H,7H2,1H3/t8-,10+,11-/m0/s1
InChIKeyKDMXAEBSVWXCIC-GDPRMGEGSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one (CID 10608337) is (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one is C[C@@H]1OC(=O)[C@H](Cc2ccccc2)[C@H]1O.
What is the InChIKey of (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is KDMXAEBSVWXCIC-GDPRMGEGSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,10-11,13H,7H2,1H3/t8-,10+,11-/m0/s1.
What are the key properties of (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one?
(3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 206.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-benzyl-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 10608337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).