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

C25H30O6 — CID 126549195

IUPAC[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](c2cccc(Cc3ccc(O)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C25H30O6/c1-5-22-15(2)23(29-16(3)26)25(30-17(4)27)24(31-22)20-8-6-7-19(14-20)13-18-9-11-21(28)12-10-18/h6-12,14-15,22-25,28H,5,13H2,1-4H3/t15-,22-,23+,24+,25-/m1/s1
InChIKeyRHQKZGGSLDQYMM-REXYEYDKSA-N
MW426.51 g/mol
LogP4.33
Rot. Bonds6

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

[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate (PubChem CID 126549195) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate
PubChem CID126549195
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@@H](c2cccc(Cc3ccc(O)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C25H30O6/c1-5-22-15(2)23(29-16(3)26)25(30-17(4)27)24(31-22)20-8-6-7-19(14-20)13-18-9-11-21(28)12-10-18/h6-12,14-15,22-25,28H,5,13H2,1-4H3/t15-,22-,23+,24+,25-/m1/s1
InChIKeyRHQKZGGSLDQYMM-REXYEYDKSA-N
XLogP4.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-ethynylphenyl)-3-methyloxan-4-yl] acetate
CID 90365485
[(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
[(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
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 146686588
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158394944
[(2S,3R,4S,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340766
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
[(2R,4S,5R,6S)-5-acetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 126595404

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate (CID 126549195) is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate is CC[C@H]1O[C@@H](c2cccc(Cc3ccc(O)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate?
The InChIKey is RHQKZGGSLDQYMM-REXYEYDKSA-N. The full InChI is InChI=1S/C25H30O6/c1-5-22-15(2)23(29-16(3)26)25(30-17(4)27)24(31-22)20-8-6-7-19(14-20)13-18-9-11-21(28)12-10-18/h6-12,14-15,22-25,28H,5,13H2,1-4H3/t15-,22-,23+,24+,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate?
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate has a molecular weight of 426.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 126549195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).