[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate

C20H24O5 — CID 90365485

IUPAC[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate
SMILESC#Cc1ccc([C@H]2O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C20H24O5/c1-6-15-8-10-16(11-9-15)19-20(24-14(5)22)18(23-13(4)21)12(3)17(7-2)25-19/h1,8-12,17-20H,7H2,2-5H3/t12-,17-,18+,19-,20+/m1/s1
InChIKeySRPFEXNHAGHVGW-NMDLUNGESA-N
MW344.41 g/mol
LogP3.02
Rot. Bonds4

About [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate

[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate (PubChem CID 90365485) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate
PubChem CID90365485
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate
SMILESC#Cc1ccc([C@H]2O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C20H24O5/c1-6-15-8-10-16(11-9-15)19-20(24-14(5)22)18(23-13(4)21)12(3)17(7-2)25-19/h1,8-12,17-20H,7H2,2-5H3/t12-,17-,18+,19-,20+/m1/s1
InChIKeySRPFEXNHAGHVGW-NMDLUNGESA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 134570358
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate
CID 126549195
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 158068567
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 164980807
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148219
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148244
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate (CID 90365485) is [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate is C#Cc1ccc([C@H]2O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate?
The InChIKey is SRPFEXNHAGHVGW-NMDLUNGESA-N. The full InChI is InChI=1S/C20H24O5/c1-6-15-8-10-16(11-9-15)19-20(24-14(5)22)18(23-13(4)21)12(3)17(7-2)25-19/h1,8-12,17-20H,7H2,2-5H3/t12-,17-,18+,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate?
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate has a molecular weight of 344.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 90365485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).