[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate

C26H36O17 — CID 133126447

IUPAC[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(CO[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)O[C@H]1OC(C)=O
InChIInChI=1S/C26H36O17/c1-10-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(35-10)34-9-18-20(37-12(3)28)22(39-14(5)30)24(41-16(7)32)26(43-18)42-17(8)33/h10,18-26H,9H2,1-8H3/t10?,18?,19-,20+,21?,22?,23?,24?,25+,26+/m0/s1
InChIKeyLUCVIXHBPBCYCD-UCSKBPCWSA-N
MW620.56 g/mol
LogP-0.37
Rot. Bonds10

About [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate

[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 133126447) has the molecular formula C26H36O17 and a molecular weight of 620.56 g/mol. Its IUPAC name is [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID133126447
Molecular FormulaC26H36O17
Molecular Weight620.56 g/mol
Exact Mass620.20
IUPAC Name[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(CO[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)O[C@H]1OC(C)=O
InChIInChI=1S/C26H36O17/c1-10-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(35-10)34-9-18-20(37-12(3)28)22(39-14(5)30)24(41-16(7)32)26(43-18)42-17(8)33/h10,18-26H,9H2,1-8H3/t10?,18?,19-,20+,21?,22?,23?,24?,25+,26+/m0/s1
InChIKeyLUCVIXHBPBCYCD-UCSKBPCWSA-N
XLogP-0.37
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 54088551
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 12775671

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
The IUPAC name of [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate (CID 133126447) is [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
The canonical SMILES for [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(CO[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)O[C@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
The InChIKey is LUCVIXHBPBCYCD-UCSKBPCWSA-N. The full InChI is InChI=1S/C26H36O17/c1-10-19(36-11(2)27)21(38-13(4)29)23(40-15(6)31)25(35-10)34-9-18-20(37-12(3)28)22(39-14(5)30)24(41-16(7)32)26(43-18)42-17(8)33/h10,18-26H,9H2,1-8H3/t10?,18?,19-,20+,21?,22?,23?,24?,25+,26+/m0/s1.
What are the key properties of [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 620.56 g/mol, XLogP of -0.37, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 133126447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).