(1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane

C25H24O2 — CID 86667163

IUPAC(1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(C(O[C@@H]2CCC[C@H]3O[C@H]32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H24O2/c1-4-11-19(12-5-1)25(20-13-6-2-7-14-20,21-15-8-3-9-16-21)27-23-18-10-17-22-24(23)26-22/h1-9,11-16,22-24H,10,17-18H2/t22-,23-,24-/m1/s1
InChIKeyBQLFQOARPLPXCA-WXFUMESZSA-N
MW356.47 g/mol
LogP5.32
Rot. Bonds5

About (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane

(1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane (PubChem CID 86667163) has the molecular formula C25H24O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane
PubChem CID86667163
Molecular FormulaC25H24O2
Molecular Weight356.47 g/mol
Exact Mass356.18
IUPAC Name(1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(C(O[C@@H]2CCC[C@H]3O[C@H]32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H24O2/c1-4-11-19(12-5-1)25(20-13-6-2-7-14-20,21-15-8-3-9-16-21)27-23-18-10-17-22-24(23)26-22/h1-9,11-16,22-24H,10,17-18H2/t22-,23-,24-/m1/s1
InChIKeyBQLFQOARPLPXCA-WXFUMESZSA-N
XLogP5.32
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane
CID 88896051
tert-butyl-[[(1R,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]-diphenylsilane
CID 11462313
2-ethenyl-6-trityloxycyclohexan-1-ol
CID 69086369
2-[benzyl-[(1R,2R)-2-trityloxycyclopentyl]amino]ethanol
CID 102055377
(2S)-2-trityloxyoxirane
CID 142635645
(1R,5S)-2-phenoxy-6-oxabicyclo[3.1.0]hexane
CID 54108121
5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 140567587
trityl hypobromite
CID 21394946
(1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol
CID 10697842
(3S,4R,5R)-3-amino-5-trityloxyoxan-4-ol
CID 166803425
6-(phenylmethoxymethyl)-3-trityloxyoxan-2-ol
CID 164578316
(3R,3aR,6R,6aR)-6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176862335

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane (CID 86667163) is (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane is c1ccc(C(O[C@@H]2CCC[C@H]3O[C@H]32)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane?
The InChIKey is BQLFQOARPLPXCA-WXFUMESZSA-N. The full InChI is InChI=1S/C25H24O2/c1-4-11-19(12-5-1)25(20-13-6-2-7-14-20,21-15-8-3-9-16-21)27-23-18-10-17-22-24(23)26-22/h1-9,11-16,22-24H,10,17-18H2/t22-,23-,24-/m1/s1.
What are the key properties of (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane?
(1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane has a molecular weight of 356.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 86667163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).