[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate

C18H22O9 — CID 20688925

IUPAC[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)OC(Oc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H22O9/c1-10(20)23-15-14(9-19)27-18(26-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-19H,9H2,1-3H3/t14-,15-,16+,17+,18?/m1/s1
InChIKeyZWTDJFRCKBKITF-LPNAZMDGSA-N
MW382.37 g/mol
LogP0.58
Rot. Bonds6

About [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate

[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate (PubChem CID 20688925) has the molecular formula C18H22O9 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
PubChem CID20688925
Molecular FormulaC18H22O9
Molecular Weight382.37 g/mol
Exact Mass382.13
IUPAC Name[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)OC(Oc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H22O9/c1-10(20)23-15-14(9-19)27-18(26-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-19H,9H2,1-3H3/t14-,15-,16+,17+,18?/m1/s1
InChIKeyZWTDJFRCKBKITF-LPNAZMDGSA-N
XLogP0.58
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.58
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

[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 56833992
[(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-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 15409218
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5S,6S)-5-benzoyloxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71307224

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate (CID 20688925) is [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)OC(Oc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate?
The InChIKey is ZWTDJFRCKBKITF-LPNAZMDGSA-N. The full InChI is InChI=1S/C18H22O9/c1-10(20)23-15-14(9-19)27-18(26-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-19H,9H2,1-3H3/t14-,15-,16+,17+,18?/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate?
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate has a molecular weight of 382.37 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate is sourced from PubChem (CID 20688925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).