2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid

C20H22BrFO10 — CID 71074422

IUPAC2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid
SMILESCC(=O)OC[C@H]1O[C@H](Oc2ccc(Br)cc2F)[C@@H](CC(=O)O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H22BrFO10/c1-9(23)28-8-16-19(30-11(3)25)18(29-10(2)24)13(7-17(26)27)20(32-16)31-15-5-4-12(21)6-14(15)22/h4-6,13,16,18-20H,7-8H2,1-3H3,(H,26,27)/t13-,16+,18-,19-,20-/m0/s1
InChIKeyDYXMHHMMFJVMBY-DIIXEOIDSA-N
MW521.29 g/mol
LogP2.21
Rot. Bonds8

About 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid

2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid (PubChem CID 71074422) has the molecular formula C20H22BrFO10 and a molecular weight of 521.29 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid
PubChem CID71074422
Molecular FormulaC20H22BrFO10
Molecular Weight521.29 g/mol
Exact Mass520.04
IUPAC Name2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid
SMILESCC(=O)OC[C@H]1O[C@H](Oc2ccc(Br)cc2F)[C@@H](CC(=O)O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H22BrFO10/c1-9(23)28-8-16-19(30-11(3)25)18(29-10(2)24)13(7-17(26)27)20(32-16)31-15-5-4-12(21)6-14(15)22/h4-6,13,16,18-20H,7-8H2,1-3H3,(H,26,27)/t13-,16+,18-,19-,20-/m0/s1
InChIKeyDYXMHHMMFJVMBY-DIIXEOIDSA-N
XLogP2.21
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid
CID 78001871
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-bromo-2-fluorophenoxy)oxan-2-yl]methyl acetate
CID 57414265
[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
CID 123724386
[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-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 118855939
[(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
[(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
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 101274323
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid (CID 71074422) is 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid is CC(=O)OC[C@H]1O[C@H](Oc2ccc(Br)cc2F)[C@@H](CC(=O)O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid?
The InChIKey is DYXMHHMMFJVMBY-DIIXEOIDSA-N. The full InChI is InChI=1S/C20H22BrFO10/c1-9(23)28-8-16-19(30-11(3)25)18(29-10(2)24)13(7-17(26)27)20(32-16)31-15-5-4-12(21)6-14(15)22/h4-6,13,16,18-20H,7-8H2,1-3H3,(H,26,27)/t13-,16+,18-,19-,20-/m0/s1.
What are the key properties of 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid?
2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid has a molecular weight of 521.29 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid is sourced from PubChem (CID 71074422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).