[(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate

C21H25O5P — CID 102260491

IUPAC[(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate
SMILESC=CCCC[C@H](C)OC(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H25O5P/c1-3-4-7-12-18(2)24-21(22)17-27(23,25-19-13-8-5-9-14-19)26-20-15-10-6-11-16-20/h3,5-6,8-11,13-16,18H,1,4,7,12,17H2,2H3/t18-/m0/s1
InChIKeySQHXZONHWQDLSG-SFHVURJKSA-N
MW388.40 g/mol
LogP5.63
Rot. Bonds11

About [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate

[(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate (PubChem CID 102260491) has the molecular formula C21H25O5P and a molecular weight of 388.40 g/mol. Its IUPAC name is [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate.

Molecular Properties

Compound Name[(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate
PubChem CID102260491
Molecular FormulaC21H25O5P
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name[(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate
SMILESC=CCCC[C@H](C)OC(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H25O5P/c1-3-4-7-12-18(2)24-21(22)17-27(23,25-19-13-8-5-9-14-19)26-20-15-10-6-11-16-20/h3,5-6,8-11,13-16,18H,1,4,7,12,17H2,2H3/t18-/m0/s1
InChIKeySQHXZONHWQDLSG-SFHVURJKSA-N
XLogP5.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 55.63
H-Bond Donors ≤ 50
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

hept-6-en-2-yl phenyl carbonate
CID 139630372
oct-7-en-2-yl 2-hydroxyacetate
CID 87314552
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CID 54309534
2-trimethylsilylethyl 2-diphenoxyphosphorylacetate
CID 11257863
ethyl (2R)-2-[phenoxy(prop-2-enyl)phosphoryl]oxypropanoate
CID 91195065
[methoxy(prop-2-enyl)phosphoryl]oxybenzene
CID 54095203
2-hept-6-en-2-yloxybenzamide
CID 126716745
[(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate
CID 102051391
1-diazo-3-diphenoxyphosphorylpropan-2-one
CID 102530448
hex-5-en-2-yl 2-iodoacetate
CID 11065424
[(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate
CID 11364022
[but-3-enyl(chloro)phosphoryl]oxybenzene
CID 177370150

Frequently Asked Questions

What is the IUPAC name of [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate?
The IUPAC name of [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate (CID 102260491) is [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate.
What is the SMILES notation for [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate?
The canonical SMILES for [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate is C=CCCC[C@H](C)OC(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate?
The InChIKey is SQHXZONHWQDLSG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25O5P/c1-3-4-7-12-18(2)24-21(22)17-27(23,25-19-13-8-5-9-14-19)26-20-15-10-6-11-16-20/h3,5-6,8-11,13-16,18H,1,4,7,12,17H2,2H3/t18-/m0/s1.
What are the key properties of [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate?
[(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate has a molecular weight of 388.40 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-hept-6-en-2-yl] 2-diphenoxyphosphorylacetate is sourced from PubChem (CID 102260491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).