[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate

C27H36O17 — CID 15726361

IUPAC[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C[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/C27H36O17/c1-11(28)36-9-20-18(22(38-13(3)30)26(27(35)44-20)42-17(7)34)8-19-23(39-14(4)31)25(41-16(6)33)24(40-15(5)32)21(43-19)10-37-12(2)29/h18-26H,8-10H2,1-7H3/t18-,19+,20-,21+,22+,23-,24+,25+,26+/m0/s1
InChIKeyWFCMOJZBZYLELU-PWJDEQPXSA-N
MW632.57 g/mol
LogP-0.53
Rot. Bonds11

About [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate (PubChem CID 15726361) has the molecular formula C27H36O17 and a molecular weight of 632.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
PubChem CID15726361
Molecular FormulaC27H36O17
Molecular Weight632.57 g/mol
Exact Mass632.20
IUPAC Name[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C[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/C27H36O17/c1-11(28)36-9-20-18(22(38-13(3)30)26(27(35)44-20)42-17(7)34)8-19-23(39-14(4)31)25(41-16(6)33)24(40-15(5)32)21(43-19)10-37-12(2)29/h18-26H,8-10H2,1-7H3/t18-,19+,20-,21+,22+,23-,24+,25+,26+/m0/s1
InChIKeyWFCMOJZBZYLELU-PWJDEQPXSA-N
XLogP-0.53
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
dimethyl (2R,3R)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl]butanedioate
CID 102212945
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate
CID 134930823
[(2S,3R,4S,5S)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 134931396
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
CID 134931792
Glucosylglycerol glucosylglycerate
CID 172645884
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
[4,5-Diacetoxy-6-(2-oxopropyl)tetrahydropyran-3-yl]acetic acid, ethyl ester
CID 540700
3-[[6-(Acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethoxy-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate
CID 20608271
5-[(6-Carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
CID 20645925
3-[[6-(Acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylate
CID 20659068
3-[[6-(Acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-4-ethyl-5-hydroxyoxan-2-yl]methoxymethyl]-6-[[6-[(6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl)methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 20659069

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate (CID 15726361) is [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C[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 [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is WFCMOJZBZYLELU-PWJDEQPXSA-N. The full InChI is InChI=1S/C27H36O17/c1-11(28)36-9-20-18(22(38-13(3)30)26(27(35)44-20)42-17(7)34)8-19-23(39-14(4)31)25(41-16(6)33)24(40-15(5)32)21(43-19)10-37-12(2)29/h18-26H,8-10H2,1-7H3/t18-,19+,20-,21+,22+,23-,24+,25+,26+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 632.57 g/mol, XLogP of -0.53, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 15726361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).