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

C21H26O9 — CID 10862748

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O9/c1-12(22)26-11-18-20(28-14(3)24)21(29-15(4)25)19(27-13(2)23)17(30-18)10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18+,19-,20+,21+/m0/s1
InChIKeyHVUWIJOYOUWDNO-QGLKVJOYSA-N
MW422.43 g/mol
LogP1.35
Rot. Bonds7

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

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate (PubChem CID 10862748) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate
PubChem CID10862748
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H26O9/c1-12(22)26-11-18-20(28-14(3)24)21(29-15(4)25)19(27-13(2)23)17(30-18)10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18+,19-,20+,21+/m0/s1
InChIKeyHVUWIJOYOUWDNO-QGLKVJOYSA-N
XLogP1.35
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate (CID 10862748) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Cc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate?
The InChIKey is HVUWIJOYOUWDNO-QGLKVJOYSA-N. The full InChI is InChI=1S/C21H26O9/c1-12(22)26-11-18-20(28-14(3)24)21(29-15(4)25)19(27-13(2)23)17(30-18)10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18+,19-,20+,21+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate has a molecular weight of 422.43 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-benzyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10862748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).