[(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate

C21H23ClO12 — CID 163660015

IUPAC[(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](Oc2ccc(COC(=O)Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H23ClO12/c1-10(23)29-16-17(30-11(2)24)19(32-13(4)26)34-20(18(16)31-12(3)25)33-15-7-5-14(6-8-15)9-28-21(22)27/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20+/m0/s1
InChIKeyITOYKRXRDUHGEJ-MFKWGIFDSA-N
MW502.86 g/mol
LogP1.98
Rot. Bonds8

About [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate

[(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate (PubChem CID 163660015) has the molecular formula C21H23ClO12 and a molecular weight of 502.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate
PubChem CID163660015
Molecular FormulaC21H23ClO12
Molecular Weight502.86 g/mol
Exact Mass502.09
IUPAC Name[(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H](Oc2ccc(COC(=O)Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H23ClO12/c1-10(23)29-16-17(30-11(2)24)19(32-13(4)26)34-20(18(16)31-12(3)25)33-15-7-5-14(6-8-15)9-28-21(22)27/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20+/m0/s1
InChIKeyITOYKRXRDUHGEJ-MFKWGIFDSA-N
XLogP1.98
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.86
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(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-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid
CID 68679097
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate
CID 71027414
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride
CID 178065823
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate (CID 163660015) is [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate is CC(=O)O[C@H]1O[C@@H](Oc2ccc(COC(=O)Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate?
The InChIKey is ITOYKRXRDUHGEJ-MFKWGIFDSA-N. The full InChI is InChI=1S/C21H23ClO12/c1-10(23)29-16-17(30-11(2)24)19(32-13(4)26)34-20(18(16)31-12(3)25)33-15-7-5-14(6-8-15)9-28-21(22)27/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19-,20+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate?
[(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate has a molecular weight of 502.86 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate is sourced from PubChem (CID 163660015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).