(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one

C23H38O5 — CID 101147221

IUPAC(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one
SMILESCCCCCCCCC/C=C/CCCCCCC(=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/h10-11,20,24,26H,2-9,12-18H2,1H3/b11-10+/t20-/m1/s1
InChIKeyPAVDADJFNAKJNL-CTDFXDFQSA-N
MW394.55 g/mol
LogP5.32
Rot. Bonds17

About (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one

(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one (PubChem CID 101147221) 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-8-enoyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one
PubChem CID101147221
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one
SMILESCCCCCCCCC/C=C/CCCCCCC(=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/h10-11,20,24,26H,2-9,12-18H2,1H3/b11-10+/t20-/m1/s1
InChIKeyPAVDADJFNAKJNL-CTDFXDFQSA-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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Related Compounds

sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate
CID 23715864
4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one
CID 54717177
(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one
CID 162894331
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione
CID 68639087
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate
CID 10670493
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297
(2S)-3-hydroxy-2-[(Z)-octadec-3-enyl]-4-prop-1-enoxy-2H-furan-5-one
CID 67688342
4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 135797392
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid
CID 172739544
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one?
The IUPAC name of (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one (CID 101147221) is (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one?
The canonical SMILES for (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one is CCCCCCCCC/C=C/CCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one?
The InChIKey is PAVDADJFNAKJNL-CTDFXDFQSA-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/h10-11,20,24,26H,2-9,12-18H2,1H3/b11-10+/t20-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one?
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-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-8-enoyl]-2H-furan-5-one is sourced from PubChem (CID 101147221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).