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

C28H34O9 — CID 102315981

IUPACethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](COC(C)=O)[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H34O9/c1-4-32-25(31)15-23-26(34-16-21-11-7-5-8-12-21)28(36-20(3)30)27(24(37-23)18-33-19(2)29)35-17-22-13-9-6-10-14-22/h5-14,23-24,26-28H,4,15-18H2,1-3H3/t23-,24+,26-,27-,28+/m0/s1
InChIKeyIBIMMSRZGOUZTK-AYASFNNFSA-N
MW514.57 g/mol
LogP3.37
Rot. Bonds12

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

ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate (PubChem CID 102315981) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
PubChem CID102315981
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Nameethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](COC(C)=O)[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H34O9/c1-4-32-25(31)15-23-26(34-16-21-11-7-5-8-12-21)28(36-20(3)30)27(24(37-23)18-33-19(2)29)35-17-22-13-9-6-10-14-22/h5-14,23-24,26-28H,4,15-18H2,1-3H3/t23-,24+,26-,27-,28+/m0/s1
InChIKeyIBIMMSRZGOUZTK-AYASFNNFSA-N
XLogP3.37
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 71739404
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(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 ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate (CID 102315981) is ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate is CCOC(=O)C[C@@H]1O[C@H](COC(C)=O)[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate?
The InChIKey is IBIMMSRZGOUZTK-AYASFNNFSA-N. The full InChI is InChI=1S/C28H34O9/c1-4-32-25(31)15-23-26(34-16-21-11-7-5-8-12-21)28(36-20(3)30)27(24(37-23)18-33-19(2)29)35-17-22-13-9-6-10-14-22/h5-14,23-24,26-28H,4,15-18H2,1-3H3/t23-,24+,26-,27-,28+/m0/s1.
What are the key properties of ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate?
ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate has a molecular weight of 514.57 g/mol, XLogP of 3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate is sourced from PubChem (CID 102315981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).