[(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate

C24H45O7P — CID 11752360

IUPAC[(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1[C@@H](OP(=O)(O)O)CCO[C@@H]1C
InChIInChI=1S/C24H45O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)30-24-21(2)29-20-19-22(24)31-32(26,27)28/h10-11,21-22,24H,3-9,12-20H2,1-2H3,(H2,26,27,28)/b11-10+/t21-,22+,24-/m1/s1
InChIKeyBAZRPRSMXJHVIB-ZXTZGFORSA-N
MW476.59 g/mol
LogP6.22
Rot. Bonds18

About [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate

[(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate (PubChem CID 11752360) has the molecular formula C24H45O7P and a molecular weight of 476.59 g/mol. Its IUPAC name is [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate
PubChem CID11752360
Molecular FormulaC24H45O7P
Molecular Weight476.59 g/mol
Exact Mass476.29
IUPAC Name[(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1[C@@H](OP(=O)(O)O)CCO[C@@H]1C
InChIInChI=1S/C24H45O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)30-24-21(2)29-20-19-22(24)31-32(26,27)28/h10-11,21-22,24H,3-9,12-20H2,1-2H3,(H2,26,27,28)/b11-10+/t21-,22+,24-/m1/s1
InChIKeyBAZRPRSMXJHVIB-ZXTZGFORSA-N
XLogP6.22
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 56.22
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'}

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Related Compounds

[(2R,3R,4R)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate
CID 11249021
[(3R,4S)-4-phosphonooxyoxan-3-yl] (Z)-octadec-9-enoate
CID 102510912
[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate
CID 11454538
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
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
phosphono docos-13-enoate
CID 173153244
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
[[(Z)-hexadec-9-enoyl]oxy-hydroxyphosphoryl] (Z)-hexadec-9-enoate
CID 10057255
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate?
The IUPAC name of [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate (CID 11752360) is [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate.
What is the SMILES notation for [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate?
The canonical SMILES for [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1[C@@H](OP(=O)(O)O)CCO[C@@H]1C.
What is the InChIKey of [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate?
The InChIKey is BAZRPRSMXJHVIB-ZXTZGFORSA-N. The full InChI is InChI=1S/C24H45O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)30-24-21(2)29-20-19-22(24)31-32(26,27)28/h10-11,21-22,24H,3-9,12-20H2,1-2H3,(H2,26,27,28)/b11-10+/t21-,22+,24-/m1/s1.
What are the key properties of [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate?
[(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate has a molecular weight of 476.59 g/mol, XLogP of 6.22, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-methyl-4-phosphonooxyoxan-3-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 11752360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).