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

C21H26O10 — CID 2728829

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(29-14(3)24)20(30-15(4)25)21(31-17)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyXDMACMMTPGFUCZ-YMQHIKHWSA-N
MW438.43 g/mol
LogP1.29
Rot. Bonds8

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 2728829) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID2728829
Molecular FormulaC21H26O10
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(29-14(3)24)20(30-15(4)25)21(31-17)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyXDMACMMTPGFUCZ-YMQHIKHWSA-N
XLogP1.29
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate (CID 2728829) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is XDMACMMTPGFUCZ-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(29-14(3)24)20(30-15(4)25)21(31-17)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 438.43 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 2728829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).