(2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one

C12H18O4 — CID 170989772

IUPAC(2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one
SMILESC[C@@H](O)CC=CCC[C@@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H18O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h2-3,7-11,13-14H,4-6H2,1H3/t9-,10-,11+/m1/s1
InChIKeyKMSSNKGYIVHNGY-MXWKQRLJSA-N
MW226.27 g/mol
LogP0.94
Rot. Bonds6

About (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one

(2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one (PubChem CID 170989772) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one
PubChem CID170989772
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one
SMILESC[C@@H](O)CC=CCC[C@@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H18O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h2-3,7-11,13-14H,4-6H2,1H3/t9-,10-,11+/m1/s1
InChIKeyKMSSNKGYIVHNGY-MXWKQRLJSA-N
XLogP0.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one (CID 170989772) is (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one is C[C@@H](O)CC=CCC[C@@H](O)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one?
The InChIKey is KMSSNKGYIVHNGY-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h2-3,7-11,13-14H,4-6H2,1H3/t9-,10-,11+/m1/s1.
What are the key properties of (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one?
(2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one has a molecular weight of 226.27 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,7R)-1,7-dihydroxyoct-4-enyl]-2H-furan-5-one is sourced from PubChem (CID 170989772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).