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

C12H17BrO8 — CID 69342653

IUPAC[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OBr)O[C@@H]1C
InChIInChI=1S/C12H17BrO8/c1-5-9(18-6(2)14)10(19-7(3)15)11(20-8(4)16)12(17-5)21-13/h5,9-12H,1-4H3/t5-,9+,10+,11-,12?/m1/s1
InChIKeySPSCZONZJPJPIR-JPBJFVTKSA-N
MW369.16 g/mol
LogP0.85
Rot. Bonds4

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

[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate (PubChem CID 69342653) has the molecular formula C12H17BrO8 and a molecular weight of 369.16 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate
PubChem CID69342653
Molecular FormulaC12H17BrO8
Molecular Weight369.16 g/mol
Exact Mass368.01
IUPAC Name[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OBr)O[C@@H]1C
InChIInChI=1S/C12H17BrO8/c1-5-9(18-6(2)14)10(19-7(3)15)11(20-8(4)16)12(17-5)21-13/h5,9-12H,1-4H3/t5-,9+,10+,11-,12?/m1/s1
InChIKeySPSCZONZJPJPIR-JPBJFVTKSA-N
XLogP0.85
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
[(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate
CID 57038168
[(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
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate (CID 69342653) is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OBr)O[C@@H]1C.
What is the InChIKey of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate?
The InChIKey is SPSCZONZJPJPIR-JPBJFVTKSA-N. The full InChI is InChI=1S/C12H17BrO8/c1-5-9(18-6(2)14)10(19-7(3)15)11(20-8(4)16)12(17-5)21-13/h5,9-12H,1-4H3/t5-,9+,10+,11-,12?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate?
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate has a molecular weight of 369.16 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 69342653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).