(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one

C23H38O5 — CID 54727410

IUPAC(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21-22(26)20(18-24)28-23(21)27/h9-10,20,24,26H,2-8,11-18H2,1H3/b10-9+/t20-/m1/s1
InChIKeyAZUYGRPEXZQLBW-SQUSKLHYSA-N
MW394.55 g/mol
LogP5.32
Rot. Bonds17

About (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one

(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one (PubChem CID 54727410) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
PubChem CID54727410
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21-22(26)20(18-24)28-23(21)27/h9-10,20,24,26H,2-8,11-18H2,1H3/b10-9+/t20-/m1/s1
InChIKeyAZUYGRPEXZQLBW-SQUSKLHYSA-N
XLogP5.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one?
The IUPAC name of (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one (CID 54727410) is (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one?
The canonical SMILES for (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one is CCCCCCCC/C=C/CCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one?
The InChIKey is AZUYGRPEXZQLBW-SQUSKLHYSA-N. The full InChI is InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21-22(26)20(18-24)28-23(21)27/h9-10,20,24,26H,2-8,11-18H2,1H3/b10-9+/t20-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one?
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one has a molecular weight of 394.55 g/mol, XLogP of 5.32, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one is sourced from PubChem (CID 54727410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).