(3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one

C9H16O3 — CID 142808354

IUPAC(3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one
SMILESCCC[C@@H]1C(=O)OC[C@H](C)[C@H]1O
InChIInChI=1S/C9H16O3/c1-3-4-7-8(10)6(2)5-12-9(7)11/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyNTZYGYRAKRUKPE-BIIVOSGPSA-N
MW172.22 g/mol
LogP0.96
Rot. Bonds2

About (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one

(3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one (PubChem CID 142808354) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one
PubChem CID142808354
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one
SMILESCCC[C@@H]1C(=O)OC[C@H](C)[C@H]1O
InChIInChI=1S/C9H16O3/c1-3-4-7-8(10)6(2)5-12-9(7)11/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyNTZYGYRAKRUKPE-BIIVOSGPSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one?
The IUPAC name of (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one (CID 142808354) is (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one.
What is the SMILES notation for (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one?
The canonical SMILES for (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one is CCC[C@@H]1C(=O)OC[C@H](C)[C@H]1O.
What is the InChIKey of (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one?
The InChIKey is NTZYGYRAKRUKPE-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-7-8(10)6(2)5-12-9(7)11/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one?
(3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one has a molecular weight of 172.22 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one is sourced from PubChem (CID 142808354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).