sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate

C23H42NaO7P — CID 23670684

IUPACsodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H]1COCC[C@H]1OP(=O)([O-])O.[Na+]
InChIInChI=1S/C23H43O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)29-22-20-28-19-18-21(22)30-31(25,26)27;/h9-10,21-22H,2-8,11-20H2,1H3,(H2,25,26,27);/q;+1/p-1/b10-9+;/t21-,22-;/m1./s1
InChIKeyGEIVGUNILPTFOC-WMOSEPNOSA-M
MW484.55 g/mol
LogP2.21
Rot. Bonds18

About sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate

sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate (PubChem CID 23670684) has the molecular formula C23H42NaO7P and a molecular weight of 484.55 g/mol. Its IUPAC name is sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate
PubChem CID23670684
Molecular FormulaC23H42NaO7P
Molecular Weight484.55 g/mol
Exact Mass484.26
IUPAC Namesodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H]1COCC[C@H]1OP(=O)([O-])O.[Na+]
InChIInChI=1S/C23H43O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)29-22-20-28-19-18-21(22)30-31(25,26)27;/h9-10,21-22H,2-8,11-20H2,1H3,(H2,25,26,27);/q;+1/p-1/b10-9+;/t21-,22-;/m1./s1
InChIKeyGEIVGUNILPTFOC-WMOSEPNOSA-M
XLogP2.21
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-4-phosphonooxyoxan-3-yl] (Z)-octadec-9-enoate
CID 102510912
[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate
CID 11454538
[(3R,4S)-4-phosphonoperoxyoxan-3-yl] (Z)-octadec-9-enoate
CID 101347741
[(2R,3R,4R)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate
CID 11249021
[(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate
CID 11752360
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
oxolan-3-ylmethyl (Z)-octadec-9-enoate
CID 21160037
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate
CID 112758561
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302

Frequently Asked Questions

What is the IUPAC name of sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate?
The IUPAC name of sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate (CID 23670684) is sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate.
What is the SMILES notation for sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate?
The canonical SMILES for sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H]1COCC[C@H]1OP(=O)([O-])O.[Na+].
What is the InChIKey of sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate?
The InChIKey is GEIVGUNILPTFOC-WMOSEPNOSA-M. The full InChI is InChI=1S/C23H43O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)29-22-20-28-19-18-21(22)30-31(25,26)27;/h9-10,21-22H,2-8,11-20H2,1H3,(H2,25,26,27);/q;+1/p-1/b10-9+;/t21-,22-;/m1./s1.
What are the key properties of sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate?
sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate has a molecular weight of 484.55 g/mol, XLogP of 2.21, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate is sourced from PubChem (CID 23670684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).