[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate

C26H30O9 — CID 66906843

IUPAC[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(COCc2ccccc2)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H30O9/c1-18(27)32-17-26(16-30-14-21-10-6-4-7-11-21)24(31-15-22-12-8-5-9-13-22)23(33-19(2)28)25(35-26)34-20(3)29/h4-13,23-25H,14-17H2,1-3H3/t23-,24+,25+,26+/m1/s1
InChIKeySGNUSNURWHZHHS-RSYZFUPGSA-N
MW486.52 g/mol
LogP2.94
Rot. Bonds11

About [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate

[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate (PubChem CID 66906843) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
PubChem CID66906843
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Name[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(COCc2ccccc2)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C26H30O9/c1-18(27)32-17-26(16-30-14-21-10-6-4-7-11-21)24(31-15-22-12-8-5-9-13-22)23(33-19(2)28)25(35-26)34-20(3)29/h4-13,23-25H,14-17H2,1-3H3/t23-,24+,25+,26+/m1/s1
InChIKeySGNUSNURWHZHHS-RSYZFUPGSA-N
XLogP2.94
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.94
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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Related Compounds

[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 135235571
[5-acetyloxy-6a-(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
CID 139879922
[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 20610781
CID 123841413
CID 123841413
[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate
CID 91071180
[(7R,8R)-6-acetyloxy-2-benzyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 102183819

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate (CID 66906843) is [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@]1(COCc2ccccc2)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
The InChIKey is SGNUSNURWHZHHS-RSYZFUPGSA-N. The full InChI is InChI=1S/C26H30O9/c1-18(27)32-17-26(16-30-14-21-10-6-4-7-11-21)24(31-15-22-12-8-5-9-13-22)23(33-19(2)28)25(35-26)34-20(3)29/h4-13,23-25H,14-17H2,1-3H3/t23-,24+,25+,26+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate has a molecular weight of 486.52 g/mol, XLogP of 2.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 66906843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).