[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate

C29H53O6P — CID 175428237

IUPAC[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OCc1ccccc1)C(C)OP(=O)(O)O
InChIInChI=1S/C29H53O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-26-29(27(2)35-36(30,31)32)34-25-28-22-19-18-20-23-28/h18-20,22-23,27,29H,3-17,21,24-26H2,1-2H3,(H2,30,31,32)/t27?,29-/m1/s1
InChIKeyMHPAUGGIEBPRTD-ZBAATNBSSA-N
MW528.71 g/mol
LogP8.35
Rot. Bonds25

About [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate

[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate (PubChem CID 175428237) has the molecular formula C29H53O6P and a molecular weight of 528.71 g/mol. Its IUPAC name is [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate
PubChem CID175428237
Molecular FormulaC29H53O6P
Molecular Weight528.71 g/mol
Exact Mass528.36
IUPAC Name[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OCc1ccccc1)C(C)OP(=O)(O)O
InChIInChI=1S/C29H53O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-26-29(27(2)35-36(30,31)32)34-25-28-22-19-18-20-23-28/h18-20,22-23,27,29H,3-17,21,24-26H2,1-2H3,(H2,30,31,32)/t27?,29-/m1/s1
InChIKeyMHPAUGGIEBPRTD-ZBAATNBSSA-N
XLogP8.35
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
CID 176910552
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate?
The IUPAC name of [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate (CID 175428237) is [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](OCc1ccccc1)C(C)OP(=O)(O)O.
What is the InChIKey of [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate?
The InChIKey is MHPAUGGIEBPRTD-ZBAATNBSSA-N. The full InChI is InChI=1S/C29H53O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-26-29(27(2)35-36(30,31)32)34-25-28-22-19-18-20-23-28/h18-20,22-23,27,29H,3-17,21,24-26H2,1-2H3,(H2,30,31,32)/t27?,29-/m1/s1.
What are the key properties of [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate?
[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate has a molecular weight of 528.71 g/mol, XLogP of 8.35, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 175428237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).