benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate

C28H31O8PS — CID 11180463

IUPACbenzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate
SMILESCC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)CSCC(=O)OCc1ccccc1
InChIInChI=1S/C28H31O8PS/c1-23(29)36-27(21-38-22-28(30)32-17-24-11-5-2-6-12-24)20-35-37(31,33-18-25-13-7-3-8-14-25)34-19-26-15-9-4-10-16-26/h2-16,27H,17-22H2,1H3/t27-/m1/s1
InChIKeyWZDXEXPZTFDSDG-HHHXNRCGSA-N
MW558.59 g/mol
LogP5.95
Rot. Bonds16

About benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate

benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate (PubChem CID 11180463) has the molecular formula C28H31O8PS and a molecular weight of 558.59 g/mol. Its IUPAC name is benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate
PubChem CID11180463
Molecular FormulaC28H31O8PS
Molecular Weight558.59 g/mol
Exact Mass558.15
IUPAC Namebenzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate
SMILESCC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)CSCC(=O)OCc1ccccc1
InChIInChI=1S/C28H31O8PS/c1-23(29)36-27(21-38-22-28(30)32-17-24-11-5-2-6-12-24)20-35-37(31,33-18-25-13-7-3-8-14-25)34-19-26-15-9-4-10-16-26/h2-16,27H,17-22H2,1H3/t27-/m1/s1
InChIKeyWZDXEXPZTFDSDG-HHHXNRCGSA-N
XLogP5.95
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-(oxolan-2-yloxy)propyl]sulfinylacetate
CID 44343074
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate
CID 11283733
benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate
CID 11387581
benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate
CID 11398472
Benzyl 2-benzylsulfanylpropanoate
CID 70602196
[(3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 15677367
[(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butyl] acetate
CID 54371277
[(2S,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate
CID 139690801
[(2R,3S,4R,5S,6R)-2-methylsulfanyl-3,5-bis(phenylmethoxy)-6-(trifluoromethyl)oxan-4-yl] acetate
CID 139690802
Acetic acid, [(phenylmethyl)thio]-, phenylmethyl ester
CID 563130
(2S,3R,4R,5S,6R)-5-(Benzyloxy)-6-(ethylthio)-2-methyltetrahydro-2H-pyran-3,4-diyl diacetate
CID 11361060

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate?
The IUPAC name of benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate (CID 11180463) is benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate?
The canonical SMILES for benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate is CC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)CSCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate?
The InChIKey is WZDXEXPZTFDSDG-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31O8PS/c1-23(29)36-27(21-38-22-28(30)32-17-24-11-5-2-6-12-24)20-35-37(31,33-18-25-13-7-3-8-14-25)34-19-26-15-9-4-10-16-26/h2-16,27H,17-22H2,1H3/t27-/m1/s1.
What are the key properties of benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate?
benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate has a molecular weight of 558.59 g/mol, XLogP of 5.95, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfanylacetate is sourced from PubChem (CID 11180463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).