[(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid

C22H25O9P — CID 118075128

IUPAC[(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)CO[C@H]1COC(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H25O9P/c1-15(2)31-32(25,26)14-28-18-13-27-22(30-21(24)17-11-7-4-8-12-17)19(18)29-20(23)16-9-5-3-6-10-16/h3-12,15,18-19,22H,13-14H2,1-2H3,(H,25,26)/t18-,19+,22?/m0/s1
InChIKeyNZVJMKIDDMYIMP-ZKTCVHQMSA-N
MW464.41 g/mol
LogP3.38
Rot. Bonds9

About [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid

[(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid (PubChem CID 118075128) has the molecular formula C22H25O9P and a molecular weight of 464.41 g/mol. Its IUPAC name is [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid
PubChem CID118075128
Molecular FormulaC22H25O9P
Molecular Weight464.41 g/mol
Exact Mass464.12
IUPAC Name[(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid
SMILESCC(C)OP(=O)(O)CO[C@H]1COC(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H25O9P/c1-15(2)31-32(25,26)14-28-18-13-27-22(30-21(24)17-11-7-4-8-12-17)19(18)29-20(23)16-9-5-3-6-10-16/h3-12,15,18-19,22H,13-14H2,1-2H3,(H,25,26)/t18-,19+,22?/m0/s1
InChIKeyNZVJMKIDDMYIMP-ZKTCVHQMSA-N
XLogP3.38
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate
CID 89005752
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate
CID 23241683
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[3,5-bis(phenylmethoxy)-2-[4,5,6-tris(phenylmethoxy)oxan-3-yl]oxyoxan-4-yl] benzoate
CID 163035565
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid?
The IUPAC name of [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid (CID 118075128) is [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid.
What is the SMILES notation for [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid?
The canonical SMILES for [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid is CC(C)OP(=O)(O)CO[C@H]1COC(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid?
The InChIKey is NZVJMKIDDMYIMP-ZKTCVHQMSA-N. The full InChI is InChI=1S/C22H25O9P/c1-15(2)31-32(25,26)14-28-18-13-27-22(30-21(24)17-11-7-4-8-12-17)19(18)29-20(23)16-9-5-3-6-10-16/h3-12,15,18-19,22H,13-14H2,1-2H3,(H,25,26)/t18-,19+,22?/m0/s1.
What are the key properties of [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid?
[(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid has a molecular weight of 464.41 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid is sourced from PubChem (CID 118075128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).