5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

C25H22O4 — CID 140567587

IUPAC5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
SMILESc1ccc(C(OC2C3COC(O3)C3OC23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22O4/c1-4-10-17(11-5-1)25(18-12-6-2-7-13-18,19-14-8-3-9-15-19)29-21-20-16-26-24(27-20)23-22(21)28-23/h1-15,20-24H,16H2
InChIKeyBJTSPCAYRPLFIK-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.89
Rot. Bonds5

About 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (PubChem CID 140567587) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.

Molecular Properties

Compound Name5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
PubChem CID140567587
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
SMILESc1ccc(C(OC2C3COC(O3)C3OC23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22O4/c1-4-10-17(11-5-1)25(18-12-6-2-7-13-18,19-14-8-3-9-15-19)29-21-20-16-26-24(27-20)23-22(21)28-23/h1-15,20-24H,16H2
InChIKeyBJTSPCAYRPLFIK-UHFFFAOYSA-N
XLogP3.89
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(2S)-2-trityloxyoxirane
CID 142635645
(1S,2S,4S,5R,6R)-5-[azido(phenyl)methoxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 23232167
(1R,2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane
CID 86667163
(2R,6R)-2-trityloxy-7-oxabicyclo[4.1.0]heptane
CID 88896051
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[[(1R,2S,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-3-ol
CID 122360912
(1S,2R,4R,5S,6S)-5-[[(4aR,6S,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 139367022
trityl hypobromite
CID 21394946
(1R,2R,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3,6-dioxabicyclo[3.1.0]hexane
CID 22849380
6-[bis(4-methoxyphenyl)-phenylmethoxy]-2-methyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3,5-triol
CID 90975128

Frequently Asked Questions

What is the IUPAC name of 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The IUPAC name of 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (CID 140567587) is 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.
What is the SMILES notation for 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The canonical SMILES for 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is c1ccc(C(OC2C3COC(O3)C3OC23)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The InChIKey is BJTSPCAYRPLFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-4-10-17(11-5-1)25(18-12-6-2-7-13-18,19-14-8-3-9-15-19)29-21-20-16-26-24(27-20)23-22(21)28-23/h1-15,20-24H,16H2.
What are the key properties of 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane has a molecular weight of 386.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-trityloxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 140567587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).