diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate

C21H30O13 — CID 134931792

IUPACdiethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H30O13/c1-7-28-20(26)15(21(27)29-8-2)17-19(33-13(6)25)18(32-12(5)24)16(31-11(4)23)14(34-17)9-30-10(3)22/h14-19H,7-9H2,1-6H3/t14-,16-,17+,18+,19+/m1/s1
InChIKeyZXXOGFNBAHJXSI-IQRFUGTFSA-N
MW490.46 g/mol
LogP-0.15
Rot. Bonds10

About diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate

diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate (PubChem CID 134931792) has the molecular formula C21H30O13 and a molecular weight of 490.46 g/mol. Its IUPAC name is diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
PubChem CID134931792
Molecular FormulaC21H30O13
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Namediethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H30O13/c1-7-28-20(26)15(21(27)29-8-2)17-19(33-13(6)25)18(32-12(5)24)16(31-11(4)23)14(34-17)9-30-10(3)22/h14-19H,7-9H2,1-6H3/t14-,16-,17+,18+,19+/m1/s1
InChIKeyZXXOGFNBAHJXSI-IQRFUGTFSA-N
XLogP-0.15
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
methyl 3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11761554
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 24750371
methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 100980847
ethyl 3-fluoro-2-[(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-hydroxyoxan-2-yl]propanoate
CID 71088529
ethyl (2R)-4,4-difluoro-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]butanoate
CID 89674435
ethyl (2S)-4,4-difluoro-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]butanoate
CID 89674438
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
CID 118053820
2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid
CID 151461850
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 11003269
triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate
CID 10809282

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate (CID 134931792) is diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate?
The InChIKey is ZXXOGFNBAHJXSI-IQRFUGTFSA-N. The full InChI is InChI=1S/C21H30O13/c1-7-28-20(26)15(21(27)29-8-2)17-19(33-13(6)25)18(32-12(5)24)16(31-11(4)23)14(34-17)9-30-10(3)22/h14-19H,7-9H2,1-6H3/t14-,16-,17+,18+,19+/m1/s1.
What are the key properties of diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate?
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate has a molecular weight of 490.46 g/mol, XLogP of -0.15, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate is sourced from PubChem (CID 134931792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).