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

C24H44O6 — CID 71458136

IUPAC(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCCOC1=C(O)[C@@H](C(O)CO)OC1=O
InChIInChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23-21(27)22(20(26)19-25)30-24(23)28/h20,22,25-27H,2-19H2,1H3/t20?,22-/m1/s1
InChIKeyOIRQROBVKNWIIW-LWMIZPGFSA-N
MW428.61 g/mol
LogP5.31
Rot. Bonds20

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

(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one (PubChem CID 71458136) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is (2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one
PubChem CID71458136
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCCCOC1=C(O)[C@@H](C(O)CO)OC1=O
InChIInChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23-21(27)22(20(26)19-25)30-24(23)28/h20,22,25-27H,2-19H2,1H3/t20?,22-/m1/s1
InChIKeyOIRQROBVKNWIIW-LWMIZPGFSA-N
XLogP5.31
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one?
The IUPAC name of (2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one (CID 71458136) is (2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one is CCCCCCCCCCCCCCCCCCOC1=C(O)[C@@H](C(O)CO)OC1=O.
What is the InChIKey of (2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one?
The InChIKey is OIRQROBVKNWIIW-LWMIZPGFSA-N. The full InChI is InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23-21(27)22(20(26)19-25)30-24(23)28/h20,22,25-27H,2-19H2,1H3/t20?,22-/m1/s1.
What are the key properties of (2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one?
(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one has a molecular weight of 428.61 g/mol, XLogP of 5.31, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-4-octadecoxy-2H-furan-5-one is sourced from PubChem (CID 71458136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).