tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate

C35H40O2 — CID 123314369

IUPACtert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate
SMILESCC(C)(C)OC(=O)CCC1(c2ccccc2)CC2(c3ccccc3)CC3(c4ccccc4)CCCC32C1
InChIInChI=1S/C35H40O2/c1-31(2,3)37-30(36)20-23-32(27-14-7-4-8-15-27)24-34(29-18-11-6-12-19-29)26-33(28-16-9-5-10-17-28)21-13-22-35(33,34)25-32/h4-12,14-19H,13,20-26H2,1-3H3
InChIKeyNTTVOXYECSXSFN-UHFFFAOYSA-N
MW492.70 g/mol
LogP8.29
Rot. Bonds6

About tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate

tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate (PubChem CID 123314369) has the molecular formula C35H40O2 and a molecular weight of 492.70 g/mol. Its IUPAC name is tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate
PubChem CID123314369
Molecular FormulaC35H40O2
Molecular Weight492.70 g/mol
Exact Mass492.30
IUPAC Nametert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate
SMILESCC(C)(C)OC(=O)CCC1(c2ccccc2)CC2(c3ccccc3)CC3(c4ccccc4)CCCC32C1
InChIInChI=1S/C35H40O2/c1-31(2,3)37-30(36)20-23-32(27-14-7-4-8-15-27)24-34(29-18-11-6-12-19-29)26-33(28-16-9-5-10-17-28)21-13-22-35(33,34)25-32/h4-12,14-19H,13,20-26H2,1-3H3
InChIKeyNTTVOXYECSXSFN-UHFFFAOYSA-N
XLogP8.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate?
The IUPAC name of tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate (CID 123314369) is tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate.
What is the SMILES notation for tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate?
The canonical SMILES for tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate is CC(C)(C)OC(=O)CCC1(c2ccccc2)CC2(c3ccccc3)CC3(c4ccccc4)CCCC32C1.
What is the InChIKey of tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate?
The InChIKey is NTTVOXYECSXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O2/c1-31(2,3)37-30(36)20-23-32(27-14-7-4-8-15-27)24-34(29-18-11-6-12-19-29)26-33(28-16-9-5-10-17-28)21-13-22-35(33,34)25-32/h4-12,14-19H,13,20-26H2,1-3H3.
What are the key properties of tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate?
tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate has a molecular weight of 492.70 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5,7-triphenyl-3-tricyclo[5.3.0.01,5]decanyl)propanoate is sourced from PubChem (CID 123314369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).