[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate

C45H50O18 — CID 86731891

IUPAC[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C/C=C/c2ccc(C#Cc3ccc([C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H50O18/c1-24(46)54-22-37-41(57-27(4)49)44(60-30(7)52)40(56-26(3)48)36(62-37)11-9-10-32-12-14-33(15-13-32)16-17-34-18-20-35(21-19-34)39-43(59-29(6)51)45(61-31(8)53)42(58-28(5)50)38(63-39)23-55-25(2)47/h9-10,12-15,18-21,36-45H,11,22-23H2,1-8H3/b10-9+/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45+/m1/s1
InChIKeyGVGCTAIXRHULPL-AFWJKQKPSA-N
MW878.88 g/mol
LogP3.41
Rot. Bonds14

About [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate (PubChem CID 86731891) has the molecular formula C45H50O18 and a molecular weight of 878.88 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate
PubChem CID86731891
Molecular FormulaC45H50O18
Molecular Weight878.88 g/mol
Exact Mass878.30
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C/C=C/c2ccc(C#Cc3ccc([C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H50O18/c1-24(46)54-22-37-41(57-27(4)49)44(60-30(7)52)40(56-26(3)48)36(62-37)11-9-10-32-12-14-33(15-13-32)16-17-34-18-20-35(21-19-34)39-43(59-29(6)51)45(61-31(8)53)42(58-28(5)50)38(63-39)23-55-25(2)47/h9-10,12-15,18-21,36-45H,11,22-23H2,1-8H3/b10-9+/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45+/m1/s1
InChIKeyGVGCTAIXRHULPL-AFWJKQKPSA-N
XLogP3.41
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.88
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 134570358
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate
CID 86697600
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-trimethylsilylethynyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 71117136
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
CID 101378195
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 89287788

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate (CID 86731891) is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C/C=C/c2ccc(C#Cc3ccc([C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate?
The InChIKey is GVGCTAIXRHULPL-AFWJKQKPSA-N. The full InChI is InChI=1S/C45H50O18/c1-24(46)54-22-37-41(57-27(4)49)44(60-30(7)52)40(56-26(3)48)36(62-37)11-9-10-32-12-14-33(15-13-32)16-17-34-18-20-35(21-19-34)39-43(59-29(6)51)45(61-31(8)53)42(58-28(5)50)38(63-39)23-55-25(2)47/h9-10,12-15,18-21,36-45H,11,22-23H2,1-8H3/b10-9+/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate has a molecular weight of 878.88 g/mol, XLogP of 3.41, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86731891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).