[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate

C22H26BrClO10 — CID 56614374

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2ccc(CCBr)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26BrClO10/c1-11(25)29-10-18-19(30-12(2)26)20(31-13(3)27)21(32-14(4)28)22(34-18)33-17-6-5-15(7-8-23)9-16(17)24/h5-6,9,18-22H,7-8,10H2,1-4H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyFXVYGUHXSQXHTI-CTWRKMMKSA-N
MW565.80 g/mol
LogP2.74
Rot. Bonds9

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate (PubChem CID 56614374) has the molecular formula C22H26BrClO10 and a molecular weight of 565.80 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate
PubChem CID56614374
Molecular FormulaC22H26BrClO10
Molecular Weight565.80 g/mol
Exact Mass564.04
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2ccc(CCBr)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26BrClO10/c1-11(25)29-10-18-19(30-12(2)26)20(31-13(3)27)21(32-14(4)28)22(34-18)33-17-6-5-15(7-8-23)9-16(17)24/h5-6,9,18-22H,7-8,10H2,1-4H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyFXVYGUHXSQXHTI-CTWRKMMKSA-N
XLogP2.74
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.80
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 75306551
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139829257
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-bromo-2-fluorophenoxy)oxan-2-yl]methyl acetate
CID 57414265
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate (CID 56614374) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Oc2ccc(CCBr)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate?
The InChIKey is FXVYGUHXSQXHTI-CTWRKMMKSA-N. The full InChI is InChI=1S/C22H26BrClO10/c1-11(25)29-10-18-19(30-12(2)26)20(31-13(3)27)21(32-14(4)28)22(34-18)33-17-6-5-15(7-8-23)9-16(17)24/h5-6,9,18-22H,7-8,10H2,1-4H3/t18-,19+,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 565.80 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 56614374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).