2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate

C23H49O15P3 — CID 11563961

IUPAC2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCCO[C@H]1OC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C23H49O15P3/c1-3-5-7-9-11-13-15-34-41(31,35-16-14-12-10-8-6-4-2)36-18-17-32-23-21(24)22(38-40(28,29)30)20(19-33-23)37-39(25,26)27/h20-24H,3-19H2,1-2H3,(H2,25,26,27)(H2,28,29,30)/t20-,21-,22+,23+/m1/s1
InChIKeyLOJUFODSFZUKJQ-LUKWVAJMSA-N
MW658.55 g/mol
LogP4.55
Rot. Bonds25

About 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate

2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate (PubChem CID 11563961) has the molecular formula C23H49O15P3 and a molecular weight of 658.55 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate
PubChem CID11563961
Molecular FormulaC23H49O15P3
Molecular Weight658.55 g/mol
Exact Mass658.23
IUPAC Name2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OCCO[C@H]1OC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C23H49O15P3/c1-3-5-7-9-11-13-15-34-41(31,35-16-14-12-10-8-6-4-2)36-18-17-32-23-21(24)22(38-40(28,29)30)20(19-33-23)37-39(25,26)27/h20-24H,3-19H2,1-2H3,(H2,25,26,27)(H2,28,29,30)/t20-,21-,22+,23+/m1/s1
InChIKeyLOJUFODSFZUKJQ-LUKWVAJMSA-N
XLogP4.55
TPSA216.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.55
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
diheptyl hexyl phosphate
CID 175578950
dodecyl dioctyl phosphate
CID 57134013
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
dihexyl phosphono phosphate
CID 87086295

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate?
The IUPAC name of 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate (CID 11563961) is 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate?
The canonical SMILES for 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate is CCCCCCCCOP(=O)(OCCCCCCCC)OCCO[C@H]1OC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate?
The InChIKey is LOJUFODSFZUKJQ-LUKWVAJMSA-N. The full InChI is InChI=1S/C23H49O15P3/c1-3-5-7-9-11-13-15-34-41(31,35-16-14-12-10-8-6-4-2)36-18-17-32-23-21(24)22(38-40(28,29)30)20(19-33-23)37-39(25,26)27/h20-24H,3-19H2,1-2H3,(H2,25,26,27)(H2,28,29,30)/t20-,21-,22+,23+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate?
2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate has a molecular weight of 658.55 g/mol, XLogP of 4.55, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate is sourced from PubChem (CID 11563961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).