[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate

C19H29O7P — CID 15835070

IUPAC[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate
SMILESCCO[C@H]1C[C@H](CP(=O)(OCC)OCC)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C19H29O7P/c1-4-22-18-12-16(14-27(21,24-5-2)25-6-3)17(26-18)13-23-19(20)15-10-8-7-9-11-15/h7-11,16-18H,4-6,12-14H2,1-3H3/t16-,17-,18-/m1/s1
InChIKeyVORJUGWSCSKVBB-KZNAEPCWSA-N
MW400.41 g/mol
LogP3.88
Rot. Bonds11

About [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate

[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate (PubChem CID 15835070) has the molecular formula C19H29O7P and a molecular weight of 400.41 g/mol. Its IUPAC name is [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate
PubChem CID15835070
Molecular FormulaC19H29O7P
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate
SMILESCCO[C@H]1C[C@H](CP(=O)(OCC)OCC)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C19H29O7P/c1-4-22-18-12-16(14-27(21,24-5-2)25-6-3)17(26-18)13-23-19(20)15-10-8-7-9-11-15/h7-11,16-18H,4-6,12-14H2,1-3H3/t16-,17-,18-/m1/s1
InChIKeyVORJUGWSCSKVBB-KZNAEPCWSA-N
XLogP3.88
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320
(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate
CID 59855677
(5-ethoxyoxolan-3-yl)methyl benzoate
CID 11149370
[(2R,3S,5R)-5-diethoxyphosphanyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11142915
[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate
CID 11161502
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate
CID 71020807
ethyl (2S,4S,6S)-4-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-6-ethoxyoxane-2-carboxylate
CID 102284017
[(2S,3R)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 68926499
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
CID 12897407

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate (CID 15835070) is [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate is CCO[C@H]1C[C@H](CP(=O)(OCC)OCC)[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate?
The InChIKey is VORJUGWSCSKVBB-KZNAEPCWSA-N. The full InChI is InChI=1S/C19H29O7P/c1-4-22-18-12-16(14-27(21,24-5-2)25-6-3)17(26-18)13-23-19(20)15-10-8-7-9-11-15/h7-11,16-18H,4-6,12-14H2,1-3H3/t16-,17-,18-/m1/s1.
What are the key properties of [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate?
[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate has a molecular weight of 400.41 g/mol, XLogP of 3.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15835070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).