(2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one

C16H26O5 — CID 134830656

IUPAC(2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one
SMILESCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C16H26O5/c1-3-4-12(17)14-7-8-15(21-14)13(18)6-5-11-9-10(2)20-16(11)19/h9-10,12-15,17-18H,3-8H2,1-2H3/t10-,12-,13+,14-,15+/m0/s1
InChIKeyXGUBLZARENCARS-XKNKYKOPSA-N
MW298.38 g/mol
LogP1.71
Rot. Bonds7

About (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one

(2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one (PubChem CID 134830656) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one
PubChem CID134830656
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one
SMILESCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCC2=C[C@H](C)OC2=O)O1
InChIInChI=1S/C16H26O5/c1-3-4-12(17)14-7-8-15(21-14)13(18)6-5-11-9-10(2)20-16(11)19/h9-10,12-15,17-18H,3-8H2,1-2H3/t10-,12-,13+,14-,15+/m0/s1
InChIKeyXGUBLZARENCARS-XKNKYKOPSA-N
XLogP1.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one (CID 134830656) is (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one is CCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one?
The InChIKey is XGUBLZARENCARS-XKNKYKOPSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-4-12(17)14-7-8-15(21-14)13(18)6-5-11-9-10(2)20-16(11)19/h9-10,12-15,17-18H,3-8H2,1-2H3/t10-,12-,13+,14-,15+/m0/s1.
What are the key properties of (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one has a molecular weight of 298.38 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3R)-3-hydroxy-3-[(2R,5S)-5-[(1S)-1-hydroxybutyl]oxolan-2-yl]propyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 134830656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).