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

C29H31BrO12 — CID 10818022

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cccc(OCc3ccccc3)c2C(=O)CBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H31BrO12/c1-16(31)36-15-24-26(38-17(2)32)27(39-18(3)33)28(40-19(4)34)29(42-24)41-23-12-8-11-22(25(23)21(35)13-30)37-14-20-9-6-5-7-10-20/h5-12,24,26-29H,13-15H2,1-4H3/t24-,26-,27+,28-,29-/m1/s1
InChIKeyJFIWWMFSGUZBHJ-KRZJEZTLSA-N
MW651.46 g/mol
LogP3.31
Rot. Bonds12

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 10818022) has the molecular formula C29H31BrO12 and a molecular weight of 651.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
PubChem CID10818022
Molecular FormulaC29H31BrO12
Molecular Weight651.46 g/mol
Exact Mass650.10
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cccc(OCc3ccccc3)c2C(=O)CBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H31BrO12/c1-16(31)36-15-24-26(38-17(2)32)27(39-18(3)33)28(40-19(4)34)29(42-24)41-23-12-8-11-22(25(23)21(35)13-30)37-14-20-9-6-5-7-10-20/h5-12,24,26-29H,13-15H2,1-4H3/t24-,26-,27+,28-,29-/m1/s1
InChIKeyJFIWWMFSGUZBHJ-KRZJEZTLSA-N
XLogP3.31
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate (CID 10818022) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cccc(OCc3ccccc3)c2C(=O)CBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate?
The InChIKey is JFIWWMFSGUZBHJ-KRZJEZTLSA-N. The full InChI is InChI=1S/C29H31BrO12/c1-16(31)36-15-24-26(38-17(2)32)27(39-18(3)33)28(40-19(4)34)29(42-24)41-23-12-8-11-22(25(23)21(35)13-30)37-14-20-9-6-5-7-10-20/h5-12,24,26-29H,13-15H2,1-4H3/t24-,26-,27+,28-,29-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 651.46 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10818022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).