(2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one

C12H20O4 — CID 11601051

IUPAC(2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one
SMILESC[C@@H](O)CCCCC[C@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H20O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h7-11,13-14H,2-6H2,1H3/t9-,10+,11+/m1/s1
InChIKeyXQIRBHFARGUNIX-VWYCJHECSA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds7

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

(2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one (PubChem CID 11601051) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one
PubChem CID11601051
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one
SMILESC[C@@H](O)CCCCC[C@H](O)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C12H20O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h7-11,13-14H,2-6H2,1H3/t9-,10+,11+/m1/s1
InChIKeyXQIRBHFARGUNIX-VWYCJHECSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one (CID 11601051) is (2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one is C[C@@H](O)CCCCC[C@H](O)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one?
The InChIKey is XQIRBHFARGUNIX-VWYCJHECSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(13)5-3-2-4-6-10(14)11-7-8-12(15)16-11/h7-11,13-14H,2-6H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of (2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one?
(2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one has a molecular weight of 228.29 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,7R)-1,7-dihydroxyoctyl]-2H-furan-5-one is sourced from PubChem (CID 11601051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).