[(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate

C12H19O10P — CID 57038168

IUPAC[(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)OC(OP(O)O)[C@H]1OC(C)=O
InChIInChI=1S/C12H19O10P/c1-5-9(19-6(2)13)10(20-7(3)14)11(21-8(4)15)12(18-5)22-23(16)17/h5,9-12,16-17H,1-4H3/t5-,9+,10+,11-,12?/m0/s1
InChIKeyOZOQRDHWXUMKBB-PFFKSSDRSA-N
MW354.25 g/mol
LogP-0.25
Rot. Bonds5

About [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate (PubChem CID 57038168) has the molecular formula C12H19O10P and a molecular weight of 354.25 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate
PubChem CID57038168
Molecular FormulaC12H19O10P
Molecular Weight354.25 g/mol
Exact Mass354.07
IUPAC Name[(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)OC(OP(O)O)[C@H]1OC(C)=O
InChIInChI=1S/C12H19O10P/c1-5-9(19-6(2)13)10(20-7(3)14)11(21-8(4)15)12(18-5)22-23(16)17/h5,9-12,16-17H,1-4H3/t5-,9+,10+,11-,12?/m0/s1
InChIKeyOZOQRDHWXUMKBB-PFFKSSDRSA-N
XLogP-0.25
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate
CID 69342653
[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
CID 45050652
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-phosphonooxyoxan-3-yl] acetate
CID 11122206
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate (CID 57038168) is [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)OC(OP(O)O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate?
The InChIKey is OZOQRDHWXUMKBB-PFFKSSDRSA-N. The full InChI is InChI=1S/C12H19O10P/c1-5-9(19-6(2)13)10(20-7(3)14)11(21-8(4)15)12(18-5)22-23(16)17/h5,9-12,16-17H,1-4H3/t5-,9+,10+,11-,12?/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate has a molecular weight of 354.25 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 57038168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).