[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate

C20H22O8 — CID 134570358

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
SMILESC#Cc1ccc([C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C20H22O8/c1-5-14-6-8-15(9-7-14)18-20(27-13(4)23)19(26-12(3)22)17(24)16(28-18)10-25-11(2)21/h1,6-9,16-20,24H,10H2,2-4H3/t16-,17-,18-,19+,20-/m1/s1
InChIKeyDBVGHVSATGWIJE-LTFPLMDUSA-N
MW390.39 g/mol
LogP0.90
Rot. Bonds5

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 134570358) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
PubChem CID134570358
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
SMILESC#Cc1ccc([C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C20H22O8/c1-5-14-6-8-15(9-7-14)18-20(27-13(4)23)19(26-12(3)22)17(24)16(28-18)10-25-11(2)21/h1,6-9,16-20,24H,10H2,2-4H3/t16-,17-,18-,19+,20-/m1/s1
InChIKeyDBVGHVSATGWIJE-LTFPLMDUSA-N
XLogP0.90
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate
CID 90365485
[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 123359913
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024
CID 89271962
CID 89271962
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 146686588
[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate
CID 123839028
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
CID 134186031
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate (CID 134570358) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate is C#Cc1ccc([C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is DBVGHVSATGWIJE-LTFPLMDUSA-N. The full InChI is InChI=1S/C20H22O8/c1-5-14-6-8-15(9-7-14)18-20(27-13(4)23)19(26-12(3)22)17(24)16(28-18)10-25-11(2)21/h1,6-9,16-20,24H,10H2,2-4H3/t16-,17-,18-,19+,20-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 390.39 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134570358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).