[(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate

C28H38O16 — CID 134974299

IUPAC[(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
SMILESC#CCO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H38O16/c1-9-10-35-27-26(41-19(8)34)24(39-17(6)32)23(21(43-27)12-37-15(4)30)44-28-25(40-18(7)33)22(38-16(5)31)13(2)20(42-28)11-36-14(3)29/h1,13,20-28H,10-12H2,2-8H3/t13-,20?,21?,22?,23+,24?,25?,26?,27+,28-/m0/s1
InChIKeyZLLDXYRFRZXHOP-RULDRTDSSA-N
MW630.60 g/mol
LogP-0.04
Rot. Bonds12

About [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate

[(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate (PubChem CID 134974299) has the molecular formula C28H38O16 and a molecular weight of 630.60 g/mol. Its IUPAC name is [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
PubChem CID134974299
Molecular FormulaC28H38O16
Molecular Weight630.60 g/mol
Exact Mass630.22
IUPAC Name[(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
SMILESC#CCO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H38O16/c1-9-10-35-27-26(41-19(8)34)24(39-17(6)32)23(21(43-27)12-37-15(4)30)44-28-25(40-18(7)33)22(38-16(5)31)13(2)20(42-28)11-36-14(3)29/h1,13,20-28H,10-12H2,2-8H3/t13-,20?,21?,22?,23+,24?,25?,26?,27+,28-/m0/s1
InChIKeyZLLDXYRFRZXHOP-RULDRTDSSA-N
XLogP-0.04
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, tetraacetate
CID 140906
beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
CID 6710817
Alpha-D-cellobiose octaacetate
CID 111065
[(2S,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]methyl acetate
CID 71717694
D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-, tetraacetate
CID 107429
D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
CID 11193235
Laminaribiose octaacetate
CID 3082209
1,2,3,4-Tetra-O-acetyl-6-O-(2,3,4,6-tetra-O-acetylhexopyranosyl)hexopyranose
CID 219901
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 44430846
Gal2Ac3Ac4Ac6Ac(a1-6)Gal2Ac3Ac4Ac(a1-6)Glc2Ac3Ac4Ac(b)-O-prop-2-ynyl
CID 44430863
Xyl2Ac3Ac4Ac(b1-6)b-Glc1Ac2Ac3Ac4Ac
CID 102147510
[4,5-Diacetyloxy-6-[(3,4,5,6-tetraacetyloxyoxan-2-yl)methoxy]oxan-3-yl] acetate
CID 162901733

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate (CID 134974299) is [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate is C#CCO[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate?
The InChIKey is ZLLDXYRFRZXHOP-RULDRTDSSA-N. The full InChI is InChI=1S/C28H38O16/c1-9-10-35-27-26(41-19(8)34)24(39-17(6)32)23(21(43-27)12-37-15(4)30)44-28-25(40-18(7)33)22(38-16(5)31)13(2)20(42-28)11-36-14(3)29/h1,13,20-28H,10-12H2,2-8H3/t13-,20?,21?,22?,23+,24?,25?,26?,27+,28-/m0/s1.
What are the key properties of [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate?
[(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate has a molecular weight of 630.60 g/mol, XLogP of -0.04, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4,5-diacetyloxy-6-[(3R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134974299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).