[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate

C10H15BrO5 — CID 10891746

IUPAC[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)OC(Br)C[C@@H]1OC(C)=O
InChIInChI=1S/C10H15BrO5/c1-5-10(16-7(3)13)8(15-6(2)12)4-9(11)14-5/h5,8-10H,4H2,1-3H3/t5-,8-,9?,10+/m0/s1
InChIKeyDCYXHMVVTCMQQC-BOMAFOMESA-N
MW295.13 g/mol
LogP1.38
Rot. Bonds2

About [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate

[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate (PubChem CID 10891746) has the molecular formula C10H15BrO5 and a molecular weight of 295.13 g/mol. Its IUPAC name is [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
PubChem CID10891746
Molecular FormulaC10H15BrO5
Molecular Weight295.13 g/mol
Exact Mass294.01
IUPAC Name[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)OC(Br)C[C@@H]1OC(C)=O
InChIInChI=1S/C10H15BrO5/c1-5-10(16-7(3)13)8(15-6(2)12)4-9(11)14-5/h5,8-10H,4H2,1-3H3/t5-,8-,9?,10+/m0/s1
InChIKeyDCYXHMVVTCMQQC-BOMAFOMESA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
[(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane
CID 166154369
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate
CID 101034415
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
CID 102214811
[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate
CID 143328250

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate (CID 10891746) is [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@H](C)OC(Br)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate?
The InChIKey is DCYXHMVVTCMQQC-BOMAFOMESA-N. The full InChI is InChI=1S/C10H15BrO5/c1-5-10(16-7(3)13)8(15-6(2)12)4-9(11)14-5/h5,8-10H,4H2,1-3H3/t5-,8-,9?,10+/m0/s1.
What are the key properties of [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate?
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate has a molecular weight of 295.13 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate is sourced from PubChem (CID 10891746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).