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

C28H40O17 — CID 101128268

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[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]1OC(C)=O
InChIInChI=1S/C28H40O17/c1-12(29)37-10-21-23(39-14(3)31)19(24(40-15(4)32)28(36-8)45-21)9-20-25(41-16(5)33)27(43-18(7)35)26(42-17(6)34)22(44-20)11-38-13(2)30/h19-28H,9-11H2,1-8H3/t19-,20-,21+,22+,23-,24+,25-,26-,27+,28+/m0/s1
InChIKeyFNBDYTFKLISETQ-QDRCPCGHSA-N
MW648.61 g/mol
LogP-0.08
Rot. Bonds12

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

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate (PubChem CID 101128268) has the molecular formula C28H40O17 and a molecular weight of 648.61 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate
PubChem CID101128268
Molecular FormulaC28H40O17
Molecular Weight648.61 g/mol
Exact Mass648.23
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[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]1OC(C)=O
InChIInChI=1S/C28H40O17/c1-12(29)37-10-21-23(39-14(3)31)19(24(40-15(4)32)28(36-8)45-21)9-20-25(41-16(5)33)27(43-18(7)35)26(42-17(6)34)22(44-20)11-38-13(2)30/h19-28H,9-11H2,1-8H3/t19-,20-,21+,22+,23-,24+,25-,26-,27+,28+/m0/s1
InChIKeyFNBDYTFKLISETQ-QDRCPCGHSA-N
XLogP-0.08
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 5-0.08
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,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

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CID 139585839
isobutyryl(-3)[isobutyryl(-4)]Glc2Ac6Ac(b)-O-octyl
CID 162978372
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CID 162988109
[(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate
CID 90352093
[(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
n-Octyl (2,3,4,6-tetra-O-acetyl-alpha-D-galactopyranosyl)-(1,3)-2,4,6-tri-O-acetyl-beta-D-glucoside
CID 9549272
n-Octyl (2,3,4,6-tetra-O-acetyl-alpha-D-galactopyranosyl)-(1,4)-2,3,6-tri-O-acetyl-beta-D-galactoside
CID 9549273
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CID 9549274

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate (CID 101128268) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[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]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is FNBDYTFKLISETQ-QDRCPCGHSA-N. The full InChI is InChI=1S/C28H40O17/c1-12(29)37-10-21-23(39-14(3)31)19(24(40-15(4)32)28(36-8)45-21)9-20-25(41-16(5)33)27(43-18(7)35)26(42-17(6)34)22(44-20)11-38-13(2)30/h19-28H,9-11H2,1-8H3/t19-,20-,21+,22+,23-,24+,25-,26-,27+,28+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 648.61 g/mol, XLogP of -0.08, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101128268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).