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

C27H40O15 — CID 101344740

IUPAC[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
SMILESCCO[C@H]1C[C@H](C[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O1
InChIInChI=1S/C27H40O15/c1-8-34-23-10-19(24(37-15(4)30)21(42-23)11-35-13(2)28)9-20-25(38-16(5)31)27(40-18(7)33)26(39-17(6)32)22(41-20)12-36-14(3)29/h19-27H,8-12H2,1-7H3/t19-,20+,21-,22+,23+,24+,25-,26+,27+/m0/s1
InChIKeyOVJAGCKGVFYSRL-KKPMZRTJSA-N
MW604.60 g/mol
LogP0.76
Rot. Bonds12

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

[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate (PubChem CID 101344740) has the molecular formula C27H40O15 and a molecular weight of 604.60 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
PubChem CID101344740
Molecular FormulaC27H40O15
Molecular Weight604.60 g/mol
Exact Mass604.24
IUPAC Name[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
SMILESCCO[C@H]1C[C@H](C[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O1
InChIInChI=1S/C27H40O15/c1-8-34-23-10-19(24(37-15(4)30)21(42-23)11-35-13(2)28)9-20-25(38-16(5)31)27(40-18(7)33)26(39-17(6)32)22(41-20)12-36-14(3)29/h19-27H,8-12H2,1-7H3/t19-,20+,21-,22+,23+,24+,25-,26+,27+/m0/s1
InChIKeyOVJAGCKGVFYSRL-KKPMZRTJSA-N
XLogP0.76
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(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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Related Compounds

CID 139585839
CID 139585839
isobutyryl(-3)[isobutyryl(-4)]Glc2Ac6Ac(b)-O-octyl
CID 162978372
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CID 162988109
[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(3R,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 117714136
[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5S)-3,4-diacetyloxy-6-(fluoromethyl)-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905938
[(2R,3S,6R)-3,4-diacetyloxy-6-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905944
[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-fluoro-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
CID 118548402
[(2R,3R,4S,5S,6S)-4-acetyloxy-6-(2-fluoroethoxy)-3-methyl-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118894783
3-Deoxy-beta-D-glucopyranose, 3-methyl-1-O-methyl-4,6-di-O-acetyl-
CID 540110
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CID 540388
beta-D-Glucopyranoside, octyl, 2,3,4,6-tetraacetate
CID 9847074

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate (CID 101344740) is [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(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 [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate is CCO[C@H]1C[C@H](C[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O1.
What is the InChIKey of [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is OVJAGCKGVFYSRL-KKPMZRTJSA-N. The full InChI is InChI=1S/C27H40O15/c1-8-34-23-10-19(24(37-15(4)30)21(42-23)11-35-13(2)28)9-20-25(38-16(5)31)27(40-18(7)33)26(39-17(6)32)22(41-20)12-36-14(3)29/h19-27H,8-12H2,1-7H3/t19-,20+,21-,22+,23+,24+,25-,26+,27+/m0/s1.
What are the key properties of [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate?
[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(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 604.60 g/mol, XLogP of 0.76, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(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 101344740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).