(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one

C12H20O3 — CID 101421510

IUPAC(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
SMILESCCCCCCC[C@@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-10(13)11-8-9-12(14)15-11/h8-11,13H,2-7H2,1H3/t10-,11+/m1/s1
InChIKeyBVOXWQDRWQXIGD-MNOVXSKESA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds7

About (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one

(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one (PubChem CID 101421510) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
PubChem CID101421510
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one
SMILESCCCCCCC[C@@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-7-10(13)11-8-9-12(14)15-11/h8-11,13H,2-7H2,1H3/t10-,11+/m1/s1
InChIKeyBVOXWQDRWQXIGD-MNOVXSKESA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1R)-1-hydroxyhexyl]-2H-furan-5-one
CID 12733520
(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one
CID 101053591
(2S)-2-[(4R)-3-methylidene-2-oxoundecan-4-yl]-2H-furan-5-one
CID 56595375
3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
CID 75995977
(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one
CID 135044590
2-(diethoxymethyl)-2H-furan-5-one
CID 10559449
1-(dioxiran-3-yl)heptan-1-ol
CID 141086578
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
CID 19385051
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(2S)-3-ethylsulfanyl-2-[(1S)-1-hydroxyhexyl]-2H-furan-5-one
CID 23259674
(2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one
CID 11103701

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one (CID 101421510) is (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one is CCCCCCC[C@@H](O)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one?
The InChIKey is BVOXWQDRWQXIGD-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-7-10(13)11-8-9-12(14)15-11/h8-11,13H,2-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one?
(2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-hydroxyoctyl]-2H-furan-5-one is sourced from PubChem (CID 101421510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).