sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate

C24H39NaO7 — CID 162373575

IUPACsodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate
SMILESO=C([O-])CCCCCCC/C=C\CCCCCCCCC1=C(O)C(=O)O[C@H]1C(O)CO.[Na+]
InChIInChI=1S/C24H40O7.Na/c25-18-20(26)23-19(22(29)24(30)31-23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(27)28;/h1,3,20,23,25-26,29H,2,4-18H2,(H,27,28);/q;+1/p-1/b3-1-;/t20?,23-;/m1./s1
InChIKeyMEWUOQPYZHTCHE-IIUZIWSVSA-M
MW462.56 g/mol
LogP0.24
Rot. Bonds19

About sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate

sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate (PubChem CID 162373575) has the molecular formula C24H39NaO7 and a molecular weight of 462.56 g/mol. Its IUPAC name is sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate.

Molecular Properties

Compound Namesodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate
PubChem CID162373575
Molecular FormulaC24H39NaO7
Molecular Weight462.56 g/mol
Exact Mass462.26
IUPAC Namesodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate
SMILESO=C([O-])CCCCCCC/C=C\CCCCCCCCC1=C(O)C(=O)O[C@H]1C(O)CO.[Na+]
InChIInChI=1S/C24H40O7.Na/c25-18-20(26)23-19(22(29)24(30)31-23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(27)28;/h1,3,20,23,25-26,29H,2,4-18H2,(H,27,28);/q;+1/p-1/b3-1-;/t20?,23-;/m1./s1
InChIKeyMEWUOQPYZHTCHE-IIUZIWSVSA-M
XLogP0.24
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate with MolForge

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Related Compounds

sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate
CID 170167689
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;(Z)-tetradec-9-enoic acid
CID 172739544
sodium;(Z)-octadec-9-enoate;propane-1,2-diol
CID 175149333
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 23683938
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297
sodium;(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;hydrate
CID 23696296
calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol
CID 173460132
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hydride
CID 173003936
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecanoic acid
CID 66645202
azanium (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54713594
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl] octadecanoate
CID 10094900

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate?
The IUPAC name of sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate (CID 162373575) is sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate.
What is the SMILES notation for sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate?
The canonical SMILES for sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate is O=C([O-])CCCCCCC/C=C\CCCCCCCCC1=C(O)C(=O)O[C@H]1C(O)CO.[Na+].
What is the InChIKey of sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate?
The InChIKey is MEWUOQPYZHTCHE-IIUZIWSVSA-M. The full InChI is InChI=1S/C24H40O7.Na/c25-18-20(26)23-19(22(29)24(30)31-23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(27)28;/h1,3,20,23,25-26,29H,2,4-18H2,(H,27,28);/q;+1/p-1/b3-1-;/t20?,23-;/m1./s1.
What are the key properties of sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate?
sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate has a molecular weight of 462.56 g/mol, XLogP of 0.24, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate is sourced from PubChem (CID 162373575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).