(1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one

C20H20O5 — CID 11110578

IUPAC(1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CO[C@@H]2O[C@H]1[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C20H20O5/c21-16-13-24-20-19(23-12-15-9-5-2-6-10-15)18(17(16)25-20)22-11-14-7-3-1-4-8-14/h1-10,17-20H,11-13H2/t17-,18+,19-,20-/m1/s1
InChIKeyLIEZIVXGKAPIPX-IYWMVGAKSA-N
MW340.38 g/mol
LogP2.48
Rot. Bonds6

About (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one

(1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 11110578) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID11110578
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CO[C@@H]2O[C@H]1[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C20H20O5/c21-16-13-24-20-19(23-12-15-9-5-2-6-10-15)18(17(16)25-20)22-11-14-7-3-1-4-8-14/h1-10,17-20H,11-13H2/t17-,18+,19-,20-/m1/s1
InChIKeyLIEZIVXGKAPIPX-IYWMVGAKSA-N
XLogP2.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

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Related Compounds

(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,4S,5S,6S)-5-bromo-6-phenylmethoxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 14262072
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 123219168
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one
CID 11794846
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(1R,5S,6R,8S)-6,7,8,9-tetrakis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane
CID 10626542
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one (CID 11110578) is (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one is O=C1CO[C@@H]2O[C@H]1[C@H](OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is LIEZIVXGKAPIPX-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H20O5/c21-16-13-24-20-19(23-12-15-9-5-2-6-10-15)18(17(16)25-20)22-11-14-7-3-1-4-8-14/h1-10,17-20H,11-13H2/t17-,18+,19-,20-/m1/s1.
What are the key properties of (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one?
(1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 340.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 11110578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).