[(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate

C28H33O6P — CID 101421218

IUPAC[(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)O[C@H](COCc1ccccc1)[C@@H](/C=C/COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33O6P/c1-31-35(29,30)34-28(23-33-22-26-16-9-4-10-17-26)27(20-24-12-5-2-6-13-24)18-11-19-32-21-25-14-7-3-8-15-25/h2-18,27-28H,19-23H2,1H3,(H,29,30)/b18-11+/t27-,28+/m0/s1
InChIKeyMYXABZMWPGWBLI-OEOOWAHBSA-N
MW496.54 g/mol
LogP5.97
Rot. Bonds15

About [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate

[(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate (PubChem CID 101421218) has the molecular formula C28H33O6P and a molecular weight of 496.54 g/mol. Its IUPAC name is [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate
PubChem CID101421218
Molecular FormulaC28H33O6P
Molecular Weight496.54 g/mol
Exact Mass496.20
IUPAC Name[(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate
SMILESCOP(=O)(O)O[C@H](COCc1ccccc1)[C@@H](/C=C/COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33O6P/c1-31-35(29,30)34-28(23-33-22-26-16-9-4-10-17-26)27(20-24-12-5-2-6-13-24)18-11-19-32-21-25-14-7-3-8-15-25/h2-18,27-28H,19-23H2,1H3,(H,29,30)/b18-11+/t27-,28+/m0/s1
InChIKeyMYXABZMWPGWBLI-OEOOWAHBSA-N
XLogP5.97
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
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

[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene
CID 135036465
(E,2S,3R)-1,6-bis(phenylmethoxy)-3-propan-2-ylhex-4-en-2-ol
CID 101421224
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
[(2R,3R,4S)-5-dimethoxyphosphoryl-5-hydroxy-1,3,4-tris(phenylmethoxy)pentan-2-yl] formate
CID 11071783
[(2R)-2-[(1R)-1-methoxy-2-prop-2-enoxyethyl]but-3-enoxy]methylbenzene
CID 102578151
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
5-phenylmethoxypent-3-enal
CID 54324259
(E,4R)-4-methyl-5-(phenylmethoxymethoxy)pent-2-en-1-ol
CID 11806633
methyl (E,5S,6R)-6-methoxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 15701071
(2R,3S)-5-phenyl-2-[(E)-3-phenylmethoxyprop-1-enyl]pentane-1,3-diol
CID 138976247
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
(E,2S)-1,1,1-trifluoro-5-phenylmethoxypent-3-en-2-ol
CID 10977738

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate?
The IUPAC name of [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate (CID 101421218) is [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate?
The canonical SMILES for [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate is COP(=O)(O)O[C@H](COCc1ccccc1)[C@@H](/C=C/COCc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate?
The InChIKey is MYXABZMWPGWBLI-OEOOWAHBSA-N. The full InChI is InChI=1S/C28H33O6P/c1-31-35(29,30)34-28(23-33-22-26-16-9-4-10-17-26)27(20-24-12-5-2-6-13-24)18-11-19-32-21-25-14-7-3-8-15-25/h2-18,27-28H,19-23H2,1H3,(H,29,30)/b18-11+/t27-,28+/m0/s1.
What are the key properties of [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate?
[(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate has a molecular weight of 496.54 g/mol, XLogP of 5.97, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-benzyl-1,6-bis(phenylmethoxy)hex-4-en-2-yl] methyl hydrogen phosphate is sourced from PubChem (CID 101421218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).