2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one

C17H30O6 — CID 54726558

IUPAC2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one
SMILESCCCCCCCCCCCOC1=C(O)C(C(O)CO)OC1=O
InChIInChI=1S/C17H30O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(20)15(13(19)12-18)23-17(16)21/h13,15,18-20H,2-12H2,1H3
InChIKeyUKGBQFFOKCKZHC-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.58
Rot. Bonds13

About 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one

2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one (PubChem CID 54726558) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one
PubChem CID54726558
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one
SMILESCCCCCCCCCCCOC1=C(O)C(C(O)CO)OC1=O
InChIInChI=1S/C17H30O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(20)15(13(19)12-18)23-17(16)21/h13,15,18-20H,2-12H2,1H3
InChIKeyUKGBQFFOKCKZHC-UHFFFAOYSA-N
XLogP2.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-decoxy-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-2H-furan-5-one
CID 68591726
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hexoxy-3-hydroxy-2H-furan-5-one
CID 68591424
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one
CID 68590112
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-pentoxy-2H-furan-5-one
CID 68591015
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-(10-hydroxydecoxy)-2H-furan-5-one
CID 54740315
(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
CID 14016241
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-heptadecoxy-4-hydroxy-2H-furan-5-one
CID 18600174
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate
CID 140550032
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-docosoxy-4-hydroxy-2H-furan-5-one
CID 24953738
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one
CID 140562720
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-[(2R)-2,3-dihydroxypropoxy]-3-octoxy-2H-furan-5-one
CID 171063088
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2-hydroxy-3-octoxypropoxy)-4-octoxy-2H-furan-5-one
CID 67267014

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one?
The IUPAC name of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one (CID 54726558) is 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one is CCCCCCCCCCCOC1=C(O)C(C(O)CO)OC1=O.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one?
The InChIKey is UKGBQFFOKCKZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(20)15(13(19)12-18)23-17(16)21/h13,15,18-20H,2-12H2,1H3.
What are the key properties of 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one?
2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one has a molecular weight of 330.42 g/mol, XLogP of 2.58, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one is sourced from PubChem (CID 54726558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).