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

C15H16O6 — CID 146209562

IUPAC[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCC1C2OC3OC([C@H]2OC(=O)c2ccccc2)[C@H](O)[C@@H]1O3
InChIInChI=1S/C15H16O6/c1-7-10-9(16)12-13(11(7)20-15(19-10)21-12)18-14(17)8-5-3-2-4-6-8/h2-7,9-13,15-16H,1H3/t7?,9-,10-,11?,12?,13+,15?/m1/s1
InChIKeyBGVSBBYJQLLOSX-FPOJECPCSA-N
MW292.29 g/mol
LogP0.69
Rot. Bonds2

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

[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate (PubChem CID 146209562) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.

Molecular Properties

Compound Name[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
PubChem CID146209562
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
SMILESCC1C2OC3OC([C@H]2OC(=O)c2ccccc2)[C@H](O)[C@@H]1O3
InChIInChI=1S/C15H16O6/c1-7-10-9(16)12-13(11(7)20-15(19-10)21-12)18-14(17)8-5-3-2-4-6-8/h2-7,9-13,15-16H,1H3/t7?,9-,10-,11?,12?,13+,15?/m1/s1
InChIKeyBGVSBBYJQLLOSX-FPOJECPCSA-N
XLogP0.69
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[(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,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
[(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
(5-hydroxy-4-methoxy-2,6-dimethyloxan-3-yl) benzoate
CID 59065466

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The IUPAC name of [(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate (CID 146209562) is [(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate.
What is the SMILES notation for [(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The canonical SMILES for [(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is CC1C2OC3OC([C@H]2OC(=O)c2ccccc2)[C@H](O)[C@@H]1O3.
What is the InChIKey of [(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
The InChIKey is BGVSBBYJQLLOSX-FPOJECPCSA-N. The full InChI is InChI=1S/C15H16O6/c1-7-10-9(16)12-13(11(7)20-15(19-10)21-12)18-14(17)8-5-3-2-4-6-8/h2-7,9-13,15-16H,1H3/t7?,9-,10-,11?,12?,13+,15?/m1/s1.
What are the key properties of [(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate?
[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate has a molecular weight of 292.29 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate is sourced from PubChem (CID 146209562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).