[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C25H28O9 — CID 11754556

IUPAC[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28O9/c1-16(26)31-23-21(29-14-19-10-6-4-7-11-19)22(30-15-20-12-8-5-9-13-20)24(32-17(2)27)34-25(23)33-18(3)28/h4-13,21-25H,14-15H2,1-3H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyFERLASMGCRKFSU-VAFBSOEGSA-N
MW472.49 g/mol
LogP2.90
Rot. Bonds9

About [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 11754556) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID11754556
Molecular FormulaC25H28O9
Molecular Weight472.49 g/mol
Exact Mass472.17
IUPAC Name[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C25H28O9/c1-16(26)31-23-21(29-14-19-10-6-4-7-11-19)22(30-15-20-12-8-5-9-13-20)24(32-17(2)27)34-25(23)33-18(3)28/h4-13,21-25H,14-15H2,1-3H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyFERLASMGCRKFSU-VAFBSOEGSA-N
XLogP2.90
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101099088
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate
CID 67553369
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
CID 146027580
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 11754556) is [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)O[C@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is FERLASMGCRKFSU-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H28O9/c1-16(26)31-23-21(29-14-19-10-6-4-7-11-19)22(30-15-20-12-8-5-9-13-20)24(32-17(2)27)34-25(23)33-18(3)28/h4-13,21-25H,14-15H2,1-3H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 472.49 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 11754556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).