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

C23H28O11 — CID 10719502

IUPAC[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O11/c1-12(24)29-11-18-21(31-14(3)26)22(32-15(4)27)19(23(34-18)33-16(5)28)20(30-13(2)25)17-9-7-6-8-10-17/h6-10,18-23H,11H2,1-5H3/t18-,19+,20+,21-,22-,23+/m1/s1
InChIKeyPHFSRIMPMUNBDA-XNZMWDKWSA-N
MW480.47 g/mol
LogP1.62
Rot. Bonds8

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

[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate (PubChem CID 10719502) has the molecular formula C23H28O11 and a molecular weight of 480.47 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate
PubChem CID10719502
Molecular FormulaC23H28O11
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O11/c1-12(24)29-11-18-21(31-14(3)26)22(32-15(4)27)19(23(34-18)33-16(5)28)20(30-13(2)25)17-9-7-6-8-10-17/h6-10,18-23H,11H2,1-5H3/t18-,19+,20+,21-,22-,23+/m1/s1
InChIKeyPHFSRIMPMUNBDA-XNZMWDKWSA-N
XLogP1.62
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-amino-3-oxo-1-phenylpropoxy)oxan-2-yl]methyl acetate
CID 163199401
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate
CID 23380344
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate (CID 10719502) is [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate?
The InChIKey is PHFSRIMPMUNBDA-XNZMWDKWSA-N. The full InChI is InChI=1S/C23H28O11/c1-12(24)29-11-18-21(31-14(3)26)22(32-15(4)27)19(23(34-18)33-16(5)28)20(30-13(2)25)17-9-7-6-8-10-17/h6-10,18-23H,11H2,1-5H3/t18-,19+,20+,21-,22-,23+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate has a molecular weight of 480.47 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10719502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).