[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate

C23H26O7 — CID 171124235

IUPAC[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](C)O[C@H]1O
InChIInChI=1S/C23H26O7/c1-14-9-11-18(12-10-14)22(25)30-19-15(2)28-23(26)21(29-16(3)24)20(19)27-13-17-7-5-4-6-8-17/h4-12,15,19-21,23,26H,13H2,1-3H3/t15-,19-,20+,21+,23+/m0/s1
InChIKeyJXHMGYQRLNVSJT-ILCRSQBLSA-N
MW414.45 g/mol
LogP2.77
Rot. Bonds6

About [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate

[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate (PubChem CID 171124235) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
PubChem CID171124235
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](C)O[C@H]1O
InChIInChI=1S/C23H26O7/c1-14-9-11-18(12-10-14)22(25)30-19-15(2)28-23(26)21(29-16(3)24)20(19)27-13-17-7-5-4-6-8-17/h4-12,15,19-21,23,26H,13H2,1-3H3/t15-,19-,20+,21+,23+/m0/s1
InChIKeyJXHMGYQRLNVSJT-ILCRSQBLSA-N
XLogP2.77
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 101152536
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 171123801
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
[(4S,5S)-4-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 70841927
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate?
The IUPAC name of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate (CID 171124235) is [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate is CC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](C)O[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate?
The InChIKey is JXHMGYQRLNVSJT-ILCRSQBLSA-N. The full InChI is InChI=1S/C23H26O7/c1-14-9-11-18(12-10-14)22(25)30-19-15(2)28-23(26)21(29-16(3)24)20(19)27-13-17-7-5-4-6-8-17/h4-12,15,19-21,23,26H,13H2,1-3H3/t15-,19-,20+,21+,23+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate?
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate has a molecular weight of 414.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 171124235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).