[(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate

C15H18O5 — CID 100967157

IUPAC[(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate
SMILESC[C@@H]1O[C@@H]2C[C@H]1OCCO[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C15H18O5/c1-10-12-9-13(19-10)15(18-8-7-17-12)20-14(16)11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3/t10-,12+,13+,15-/m0/s1
InChIKeyFFTHPZUBRMQFQU-ZGFBFQLVSA-N
MW278.30 g/mol
LogP1.76
Rot. Bonds2

About [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate

[(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate (PubChem CID 100967157) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate.

Molecular Properties

Compound Name[(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate
PubChem CID100967157
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name[(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate
SMILESC[C@@H]1O[C@@H]2C[C@H]1OCCO[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C15H18O5/c1-10-12-9-13(19-10)15(18-8-7-17-12)20-14(16)11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3/t10-,12+,13+,15-/m0/s1
InChIKeyFFTHPZUBRMQFQU-ZGFBFQLVSA-N
XLogP1.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate with MolForge

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Related Compounds

(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
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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
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate
CID 71752677
[(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
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate?
The IUPAC name of [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate (CID 100967157) is [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate.
What is the SMILES notation for [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate?
The canonical SMILES for [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate is C[C@@H]1O[C@@H]2C[C@H]1OCCO[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate?
The InChIKey is FFTHPZUBRMQFQU-ZGFBFQLVSA-N. The full InChI is InChI=1S/C15H18O5/c1-10-12-9-13(19-10)15(18-8-7-17-12)20-14(16)11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3/t10-,12+,13+,15-/m0/s1.
What are the key properties of [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate?
[(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate has a molecular weight of 278.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7R,9S)-9-methyl-2,5,8-trioxabicyclo[5.2.1]decan-6-yl] benzoate is sourced from PubChem (CID 100967157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).