(1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one

C13H14O3 — CID 14064125

IUPAC(1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESC[C@]12CCC(=O)[C@H](O1)[C@H](c1ccccc1)O2
InChIInChI=1S/C13H14O3/c1-13-8-7-10(14)12(16-13)11(15-13)9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3/t11-,12-,13+/m0/s1
InChIKeyHJHXOPTWOLUJSE-RWMBFGLXSA-N
MW218.25 g/mol
LogP2.22
Rot. Bonds1

About (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one

(1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 14064125) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID14064125
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESC[C@]12CCC(=O)[C@H](O1)[C@H](c1ccccc1)O2
InChIInChI=1S/C13H14O3/c1-13-8-7-10(14)12(16-13)11(15-13)9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3/t11-,12-,13+/m0/s1
InChIKeyHJHXOPTWOLUJSE-RWMBFGLXSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

2,2-Dimethyl-5-phenyloxolan-3-one
CID 568892
6,6-Dimethyl-1-phenyl-2,5,7-trioxaspiro[2.5]octane-4,8-dione
CID 14940974
1,6-Anhydro-4-O-benzyl-3-deoxy-beta-D-erythro-hexopyranos-2-ulose
CID 67930744
6-Phenyloxan-3-one
CID 129856407
(5S)-2,2-Dimethyl-5-phenyl-1,3-dioxolan-4-one
CID 11745469
Methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 72714023
2,2-Dimethyl-5-phenyl-1,3-dioxolan-4-one
CID 236010
(1R,5S,7S)-5-phenyl-7-[4-(trifluoromethyl)phenyl]-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 102277256
[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl] (2S,3R)-2-methyl-3-(oxan-2-yloxy)decanoate
CID 10972824
(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolane-4-carbaldehyde
CID 14813357
(3aR,4S,8Z,9aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
CID 16091320
Methyl phenyl(tetrahydro-2h-pyran-2-yl-oxy)acetate
CID 13840735

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 14064125) is (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one is C[C@]12CCC(=O)[C@H](O1)[C@H](c1ccccc1)O2.
What is the InChIKey of (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is HJHXOPTWOLUJSE-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H14O3/c1-13-8-7-10(14)12(16-13)11(15-13)9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
(1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 218.25 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-5-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 14064125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).