(1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane

C16H22O5 — CID 129384345

IUPAC(1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
SMILESCC(C)(C)[C@@H]1OO[C@H]2CCC[C@@](c3ccccc3)(OO1)O2
InChIInChI=1S/C16H22O5/c1-15(2,3)14-19-18-13-10-7-11-16(17-13,21-20-14)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyZTNIVRAIMLMSFO-LZWOXQAQSA-N
MW294.35 g/mol
LogP3.65
Rot. Bonds1

About (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane

(1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane (PubChem CID 129384345) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane.

Molecular Properties

Compound Name(1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
PubChem CID129384345
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
SMILESCC(C)(C)[C@@H]1OO[C@H]2CCC[C@@](c3ccccc3)(OO1)O2
InChIInChI=1S/C16H22O5/c1-15(2,3)14-19-18-13-10-7-11-16(17-13,21-20-14)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyZTNIVRAIMLMSFO-LZWOXQAQSA-N
XLogP3.65
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-6,7,8-trioxabicyclo[3.2.1]octane
CID 12528114
(1R,4R,7R)-4-cyclohexyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
CID 129396252
(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one
CID 10542245
(1R,9R)-8-tert-butyl-9-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 134937131
5,7-dimethyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octane
CID 14545113
trimethyl-(6-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl)silane
CID 12510725
(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
CID 139265684
(3R,5R,6R)-3,9-ditert-butyl-6-phenyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-ol
CID 135012919
3,3,7-trimethyl-7-phenyldioxepane
CID 12716602
6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
CID 11149419
(3R)-6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
CID 134928493
(2S)-2-(methylamino)-1-phenylcyclopentan-1-ol
CID 70572348

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane?
The IUPAC name of (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane (CID 129384345) is (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane.
What is the SMILES notation for (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane?
The canonical SMILES for (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane is CC(C)(C)[C@@H]1OO[C@H]2CCC[C@@](c3ccccc3)(OO1)O2.
What is the InChIKey of (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane?
The InChIKey is ZTNIVRAIMLMSFO-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H22O5/c1-15(2,3)14-19-18-13-10-7-11-16(17-13,21-20-14)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3/t13-,14+,16-/m0/s1.
What are the key properties of (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane?
(1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane has a molecular weight of 294.35 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S)-4-tert-butyl-1-phenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane is sourced from PubChem (CID 129384345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).