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

C34H42O20 — CID 101035560

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCC#CC#CCO[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](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H42O20/c1-17(35)45-15-25-27(47-19(3)37)29(49-21(5)39)31(51-23(7)41)33(53-25)43-13-11-9-10-12-14-44-34-32(52-24(8)42)30(50-22(6)40)28(48-20(4)38)26(54-34)16-46-18(2)36/h25-34H,13-16H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,33+,34+/m1/s1
InChIKeyZKHASYCODAMHFW-CPDYKFRISA-N
MW770.69 g/mol
LogP-0.81
Rot. Bonds14

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate (PubChem CID 101035560) has the molecular formula C34H42O20 and a molecular weight of 770.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate
PubChem CID101035560
Molecular FormulaC34H42O20
Molecular Weight770.69 g/mol
Exact Mass770.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OCC#CC#CCO[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](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H42O20/c1-17(35)45-15-25-27(47-19(3)37)29(49-21(5)39)31(51-23(7)41)33(53-25)43-13-11-9-10-12-14-44-34-32(52-24(8)42)30(50-22(6)40)28(48-20(4)38)26(54-34)16-46-18(2)36/h25-34H,13-16H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,33+,34+/m1/s1
InChIKeyZKHASYCODAMHFW-CPDYKFRISA-N
XLogP-0.81
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.69
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(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
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101009628
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 100956185

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate (CID 101035560) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCC#CC#CCO[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](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZKHASYCODAMHFW-CPDYKFRISA-N. The full InChI is InChI=1S/C34H42O20/c1-17(35)45-15-25-27(47-19(3)37)29(49-21(5)39)31(51-23(7)41)33(53-25)43-13-11-9-10-12-14-44-34-32(52-24(8)42)30(50-22(6)40)28(48-20(4)38)26(54-34)16-46-18(2)36/h25-34H,13-16H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,33+,34+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate has a molecular weight of 770.69 g/mol, XLogP of -0.81, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexa-2,4-diynoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101035560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).