(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one

C25H46O6 — CID 68590112

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCCCOC1=C(O)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C25H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-24-22(28)23(21(27)20-26)31-25(24)29/h21,23,26-28H,2-20H2,1H3/t21-,23+/m0/s1
InChIKeyHFPLMSSFDFJHJS-JTHBVZDNSA-N
MW442.64 g/mol
LogP5.70
Rot. Bonds21

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one (PubChem CID 68590112) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one
PubChem CID68590112
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCCCOC1=C(O)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C25H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-24-22(28)23(21(27)20-26)31-25(24)29/h21,23,26-28H,2-20H2,1H3/t21-,23+/m0/s1
InChIKeyHFPLMSSFDFJHJS-JTHBVZDNSA-N
XLogP5.70
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.70
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
2-(1,2-dihydroxyethyl)-3-hydroxy-4-undecoxy-2H-furan-5-one
CID 54726558
(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-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
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-docosoxy-4-hydroxy-2H-furan-5-one
CID 24953738
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate
CID 140550032
(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 (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one (CID 68590112) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one is CCCCCCCCCCCCCCCCCCCOC1=C(O)[C@@H]([C@@H](O)CO)OC1=O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one?
The InChIKey is HFPLMSSFDFJHJS-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-24-22(28)23(21(27)20-26)31-25(24)29/h21,23,26-28H,2-20H2,1H3/t21-,23+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one has a molecular weight of 442.64 g/mol, XLogP of 5.70, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one is sourced from PubChem (CID 68590112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).