(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one

C8H12O4 — CID 132558127

IUPAC(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one
SMILESCC(=O)[C@H](O)[C@@H]1COCCC1=O
InChIInChI=1S/C8H12O4/c1-5(9)8(11)6-4-12-3-2-7(6)10/h6,8,11H,2-4H2,1H3/t6-,8+/m1/s1
InChIKeyJLTQSNNZNIBCRZ-SVRRBLITSA-N
MW172.18 g/mol
LogP-0.46
Rot. Bonds2

About (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one

(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one (PubChem CID 132558127) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one
PubChem CID132558127
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one
SMILESCC(=O)[C@H](O)[C@@H]1COCCC1=O
InChIInChI=1S/C8H12O4/c1-5(9)8(11)6-4-12-3-2-7(6)10/h6,8,11H,2-4H2,1H3/t6-,8+/m1/s1
InChIKeyJLTQSNNZNIBCRZ-SVRRBLITSA-N
XLogP-0.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one?
The IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one (CID 132558127) is (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one.
What is the SMILES notation for (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one?
The canonical SMILES for (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one is CC(=O)[C@H](O)[C@@H]1COCCC1=O.
What is the InChIKey of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one?
The InChIKey is JLTQSNNZNIBCRZ-SVRRBLITSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(9)8(11)6-4-12-3-2-7(6)10/h6,8,11H,2-4H2,1H3/t6-,8+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one?
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one has a molecular weight of 172.18 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]oxan-4-one is sourced from PubChem (CID 132558127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).