[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate

C20H30Br4O9 — CID 70402302

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OCC(CBr)CBr)O[C@H](COCC(CBr)CBr)[C@H]1OC(C)=O
InChIInChI=1S/C20H30Br4O9/c1-11(25)30-17-16(10-28-8-14(4-21)5-22)33-20(29-9-15(6-23)7-24)19(32-13(3)27)18(17)31-12(2)26/h14-20H,4-10H2,1-3H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyPRHVUBKXOVNEOR-OBKDMQGPSA-N
MW734.07 g/mol
LogP3.35
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate (PubChem CID 70402302) has the molecular formula C20H30Br4O9 and a molecular weight of 734.07 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate
PubChem CID70402302
Molecular FormulaC20H30Br4O9
Molecular Weight734.07 g/mol
Exact Mass729.86
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OCC(CBr)CBr)O[C@H](COCC(CBr)CBr)[C@H]1OC(C)=O
InChIInChI=1S/C20H30Br4O9/c1-11(25)30-17-16(10-28-8-14(4-21)5-22)33-20(29-9-15(6-23)7-24)19(32-13(3)27)18(17)31-12(2)26/h14-20H,4-10H2,1-3H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyPRHVUBKXOVNEOR-OBKDMQGPSA-N
XLogP3.35
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.07
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]oxan-2-yl]methyl acetate
CID 67938140
[3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 15298074
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565
(2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 23584088
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate
CID 162905523
[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 54088551
[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-ethoxy-2-(ethoxymethyl)oxan-3-yl] acetate
CID 91751762

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate (CID 70402302) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OCC(CBr)CBr)O[C@H](COCC(CBr)CBr)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate?
The InChIKey is PRHVUBKXOVNEOR-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H30Br4O9/c1-11(25)30-17-16(10-28-8-14(4-21)5-22)33-20(29-9-15(6-23)7-24)19(32-13(3)27)18(17)31-12(2)26/h14-20H,4-10H2,1-3H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate has a molecular weight of 734.07 g/mol, XLogP of 3.35, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[3-bromo-2-(bromomethyl)propoxy]-2-[[3-bromo-2-(bromomethyl)propoxy]methyl]oxan-3-yl] acetate is sourced from PubChem (CID 70402302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).