[(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate

C17H23O8P — CID 58521276

IUPAC[(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate
SMILESCCOP(C)(=O)CO[C@@H]1C[C@H](OC(=O)c2ccccc2)C(OC(C)=O)O1
InChIInChI=1S/C17H23O8P/c1-4-22-26(3,20)11-21-15-10-14(17(25-15)23-12(2)18)24-16(19)13-8-6-5-7-9-13/h5-9,14-15,17H,4,10-11H2,1-3H3/t14-,15-,17?,26?/m0/s1
InChIKeyNZWHIEUWNLNPPD-NNCBHZIWSA-N
MW386.34 g/mol
LogP2.77
Rot. Bonds8

About [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate

[(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate (PubChem CID 58521276) has the molecular formula C17H23O8P and a molecular weight of 386.34 g/mol. Its IUPAC name is [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate
PubChem CID58521276
Molecular FormulaC17H23O8P
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name[(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate
SMILESCCOP(C)(=O)CO[C@@H]1C[C@H](OC(=O)c2ccccc2)C(OC(C)=O)O1
InChIInChI=1S/C17H23O8P/c1-4-22-26(3,20)11-21-15-10-14(17(25-15)23-12(2)18)24-16(19)13-8-6-5-7-9-13/h5-9,14-15,17H,4,10-11H2,1-3H3/t14-,15-,17?,26?/m0/s1
InChIKeyNZWHIEUWNLNPPD-NNCBHZIWSA-N
XLogP2.77
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
CID 72656880
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 10893046
[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate
CID 15835070
[(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate
CID 89108859
[(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate
CID 89005752

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate?
The IUPAC name of [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate (CID 58521276) is [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate?
The canonical SMILES for [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate is CCOP(C)(=O)CO[C@@H]1C[C@H](OC(=O)c2ccccc2)C(OC(C)=O)O1.
What is the InChIKey of [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate?
The InChIKey is NZWHIEUWNLNPPD-NNCBHZIWSA-N. The full InChI is InChI=1S/C17H23O8P/c1-4-22-26(3,20)11-21-15-10-14(17(25-15)23-12(2)18)24-16(19)13-8-6-5-7-9-13/h5-9,14-15,17H,4,10-11H2,1-3H3/t14-,15-,17?,26?/m0/s1.
What are the key properties of [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate?
[(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate has a molecular weight of 386.34 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate is sourced from PubChem (CID 58521276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).