[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate

C23H22O8 — CID 100926196

IUPAC[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2OC3O[C@H]([C@H]2OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O3
InChIInChI=1S/C23H22O8/c1-13(24)27-19-17-16(26-12-14-8-4-2-5-9-14)18-20(21(19)31-23(29-17)30-18)28-22(25)15-10-6-3-7-11-15/h2-11,16-21,23H,12H2,1H3/t16-,17-,18+,19+,20+,21-,23?/m0/s1
InChIKeyQXLZSVJZUBZORT-DGWXBFFTSA-N
MW426.42 g/mol
LogP2.21
Rot. Bonds6

About [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate

[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate (PubChem CID 100926196) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
PubChem CID100926196
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2OC3O[C@H]([C@H]2OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O3
InChIInChI=1S/C23H22O8/c1-13(24)27-19-17-16(26-12-14-8-4-2-5-9-14)18-20(21(19)31-23(29-17)30-18)28-22(25)15-10-6-3-7-11-15/h2-11,16-21,23H,12H2,1H3/t16-,17-,18+,19+,20+,21-,23?/m0/s1
InChIKeyQXLZSVJZUBZORT-DGWXBFFTSA-N
XLogP2.21
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 101152536
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926193
[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
CID 171124235
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(1R,4R,5R,6S,7R)-4-hydroxy-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
CID 154033717

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The IUPAC name of [(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) is [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.
What is the SMILES notation for [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The canonical SMILES for [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is CC(=O)O[C@@H]1[C@H]2OC3O[C@H]([C@H]2OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O3.
What is the InChIKey of [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The InChIKey is QXLZSVJZUBZORT-DGWXBFFTSA-N. The full InChI is InChI=1S/C23H22O8/c1-13(24)27-19-17-16(26-12-14-8-4-2-5-9-14)18-20(21(19)31-23(29-17)30-18)28-22(25)15-10-6-3-7-11-15/h2-11,16-21,23H,12H2,1H3/t16-,17-,18+,19+,20+,21-,23?/m0/s1.
What are the key properties of [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate has a molecular weight of 426.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is sourced from PubChem (CID 100926196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).