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

C20H23ClO10 — CID 71182412

IUPAC[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccccc2Cl)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H23ClO10/c1-10(22)26-9-16-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(31-16)30-15-8-6-5-7-14(15)21/h5-8,16-20H,9H2,1-4H3/t16?,17-,18+,19?,20-/m1/s1
InChIKeyPLWVGIQOXJMZGF-QMANHMLOSA-N
MW458.85 g/mol
LogP1.80
Rot. Bonds7

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

[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate (PubChem CID 71182412) has the molecular formula C20H23ClO10 and a molecular weight of 458.85 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
PubChem CID71182412
Molecular FormulaC20H23ClO10
Molecular Weight458.85 g/mol
Exact Mass458.10
IUPAC Name[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccccc2Cl)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H23ClO10/c1-10(22)26-9-16-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(31-16)30-15-8-6-5-7-14(15)21/h5-8,16-20H,9H2,1-4H3/t16?,17-,18+,19?,20-/m1/s1
InChIKeyPLWVGIQOXJMZGF-QMANHMLOSA-N
XLogP1.80
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 124801004
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 162892391
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 40814272
[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-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate (CID 71182412) is [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccccc2Cl)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate?
The InChIKey is PLWVGIQOXJMZGF-QMANHMLOSA-N. The full InChI is InChI=1S/C20H23ClO10/c1-10(22)26-9-16-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(31-16)30-15-8-6-5-7-14(15)21/h5-8,16-20H,9H2,1-4H3/t16?,17-,18+,19?,20-/m1/s1.
What are the key properties of [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate?
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate has a molecular weight of 458.85 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 71182412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).