(2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one

C9H12O4 — CID 139583981

IUPAC(2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)CC1=C[C@H]([C@H](C)O)OC1=O
InChIInChI=1S/C9H12O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4,6,8,11H,3H2,1-2H3/t6-,8+/m0/s1
InChIKeyXMQWHCLRSSKUPV-POYBYMJQSA-N
MW184.19 g/mol
LogP0.20
Rot. Bonds3

About (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one

(2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one (PubChem CID 139583981) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one
PubChem CID139583981
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)CC1=C[C@H]([C@H](C)O)OC1=O
InChIInChI=1S/C9H12O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4,6,8,11H,3H2,1-2H3/t6-,8+/m0/s1
InChIKeyXMQWHCLRSSKUPV-POYBYMJQSA-N
XLogP0.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one (CID 139583981) is (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one is CC(=O)CC1=C[C@H]([C@H](C)O)OC1=O.
What is the InChIKey of (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one?
The InChIKey is XMQWHCLRSSKUPV-POYBYMJQSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(10)3-7-4-8(6(2)11)13-9(7)12/h4,6,8,11H,3H2,1-2H3/t6-,8+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one?
(2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one has a molecular weight of 184.19 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-hydroxyethyl]-4-(2-oxopropyl)-2H-furan-5-one is sourced from PubChem (CID 139583981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).