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

C22H20O8 — CID 100926193

IUPAC[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCOC1[C@H]2OC3OC([C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O3
InChIInChI=1S/C22H20O8/c1-25-14-15-17(26-20(23)12-8-4-2-5-9-12)19-18(16(14)29-22(28-15)30-19)27-21(24)13-10-6-3-7-11-13/h2-11,14-19,22H,1H3/t14?,15-,16+,17-,18-,19?,22?/m1/s1
InChIKeyBYWXRKHZYYRKJR-CTUNVEMESA-N
MW412.39 g/mol
LogP1.93
Rot. Bonds5

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

[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate (PubChem CID 100926193) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is [(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
PubChem CID100926193
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCOC1[C@H]2OC3OC([C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O3
InChIInChI=1S/C22H20O8/c1-25-14-15-17(26-20(23)12-8-4-2-5-9-12)19-18(16(14)29-22(28-15)30-19)27-21(24)13-10-6-3-7-11-13/h2-11,14-19,22H,1H3/t14?,15-,16+,17-,18-,19?,22?/m1/s1
InChIKeyBYWXRKHZYYRKJR-CTUNVEMESA-N
XLogP1.93
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(1R,5S,6S,8S)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 139195325
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944
[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 146209562
[(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,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
(5-hydroxy-4-methoxy-2,6-dimethyloxan-3-yl) benzoate
CID 59065466
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate
CID 161447624
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The IUPAC name of [(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate (CID 100926193) is [(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.
What is the SMILES notation for [(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The canonical SMILES for [(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is COC1[C@H]2OC3OC([C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O3.
What is the InChIKey of [(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The InChIKey is BYWXRKHZYYRKJR-CTUNVEMESA-N. The full InChI is InChI=1S/C22H20O8/c1-25-14-15-17(26-20(23)12-8-4-2-5-9-12)19-18(16(14)29-22(28-15)30-19)27-21(24)13-10-6-3-7-11-13/h2-11,14-19,22H,1H3/t14?,15-,16+,17-,18-,19?,22?/m1/s1.
What are the key properties of [(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate has a molecular weight of 412.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is sourced from PubChem (CID 100926193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).