1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one

C16H22O11 — CID 67456962

IUPAC1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1OC(O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C16H22O11/c1-6(17)11(22)12-13(23,7(2)18)14(24,8(3)19)15(25,9(4)20)16(26,27-12)10(5)21/h11-12,22-26H,1-5H3/t11?,12-,13-,14+,15+,16?/m1/s1
InChIKeyXIDZOJLMCZAHNF-YBTKQCQXSA-N
MW390.34 g/mol
LogP-3.43
Rot. Bonds6

About 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one

1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one (PubChem CID 67456962) has the molecular formula C16H22O11 and a molecular weight of 390.34 g/mol. Its IUPAC name is 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
PubChem CID67456962
Molecular FormulaC16H22O11
Molecular Weight390.34 g/mol
Exact Mass390.12
IUPAC Name1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1OC(O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C16H22O11/c1-6(17)11(22)12-13(23,7(2)18)14(24,8(3)19)15(25,9(4)20)16(26,27-12)10(5)21/h11-12,22-26H,1-5H3/t11?,12-,13-,14+,15+,16?/m1/s1
InChIKeyXIDZOJLMCZAHNF-YBTKQCQXSA-N
XLogP-3.43
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 5-3.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one (CID 67456962) is 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one is CC(=O)C(O)[C@H]1OC(O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one?
The InChIKey is XIDZOJLMCZAHNF-YBTKQCQXSA-N. The full InChI is InChI=1S/C16H22O11/c1-6(17)11(22)12-13(23,7(2)18)14(24,8(3)19)15(25,9(4)20)16(26,27-12)10(5)21/h11-12,22-26H,1-5H3/t11?,12-,13-,14+,15+,16?/m1/s1.
What are the key properties of 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one?
1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one has a molecular weight of 390.34 g/mol, XLogP of -3.43, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(2R,3R,4S,5R)-3,4,5,6-tetraacetyl-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 67456962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).