[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate

C23H43O7P — CID 11454538

IUPAC[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CCOC[C@@H]1OP(=O)(O)O
InChIInChI=1S/C23H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)29-21-18-19-28-20-22(21)30-31(25,26)27/h9-10,21-22H,2-8,11-20H2,1H3,(H2,25,26,27)/b10-9+/t21-,22-/m0/s1
InChIKeyMRXGSPLGTRTEBG-UPYVZJKUSA-N
MW462.56 g/mol
LogP5.83
Rot. Bonds18

About [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate

[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate (PubChem CID 11454538) has the molecular formula C23H43O7P and a molecular weight of 462.56 g/mol. Its IUPAC name is [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate
PubChem CID11454538
Molecular FormulaC23H43O7P
Molecular Weight462.56 g/mol
Exact Mass462.27
IUPAC Name[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CCOC[C@@H]1OP(=O)(O)O
InChIInChI=1S/C23H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)29-21-18-19-28-20-22(21)30-31(25,26)27/h9-10,21-22H,2-8,11-20H2,1H3,(H2,25,26,27)/b10-9+/t21-,22-/m0/s1
InChIKeyMRXGSPLGTRTEBG-UPYVZJKUSA-N
XLogP5.83
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.83
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': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate with MolForge

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Related Compounds

[(3R,4S)-4-phosphonooxyoxan-3-yl] (Z)-octadec-9-enoate
CID 102510912
sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate
CID 23670684
[(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
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
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
phosphono docos-13-enoate
CID 173153244
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate?
The IUPAC name of [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate (CID 11454538) is [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate.
What is the SMILES notation for [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate?
The canonical SMILES for [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CCOC[C@@H]1OP(=O)(O)O.
What is the InChIKey of [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate?
The InChIKey is MRXGSPLGTRTEBG-UPYVZJKUSA-N. The full InChI is InChI=1S/C23H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(24)29-21-18-19-28-20-22(21)30-31(25,26)27/h9-10,21-22H,2-8,11-20H2,1H3,(H2,25,26,27)/b10-9+/t21-,22-/m0/s1.
What are the key properties of [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate?
[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate has a molecular weight of 462.56 g/mol, XLogP of 5.83, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 11454538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).