tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate

C18H24O3 — CID 70999549

IUPACtert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(O)C[C@H]2CC[C@@H]1c1ccccc12
InChIInChI=1S/C18H24O3/c1-17(2,3)21-16(19)11-18(20)10-12-8-9-15(18)14-7-5-4-6-13(12)14/h4-7,12,15,20H,8-11H2,1-3H3/t12-,15-,18+/m1/s1
InChIKeyNEWQPGMNFBLGNF-DWQUBVKVSA-N
MW288.39 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate

tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate (PubChem CID 70999549) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate
PubChem CID70999549
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nametert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(O)C[C@H]2CC[C@@H]1c1ccccc12
InChIInChI=1S/C18H24O3/c1-17(2,3)21-16(19)11-18(20)10-12-8-9-15(18)14-7-5-4-6-13(12)14/h4-7,12,15,20H,8-11H2,1-3H3/t12-,15-,18+/m1/s1
InChIKeyNEWQPGMNFBLGNF-DWQUBVKVSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate 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 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate (CID 70999549) is tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate is CC(C)(C)OC(=O)C[C@@]1(O)C[C@H]2CC[C@@H]1c1ccccc12.
What is the InChIKey of tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate?
The InChIKey is NEWQPGMNFBLGNF-DWQUBVKVSA-N. The full InChI is InChI=1S/C18H24O3/c1-17(2,3)21-16(19)11-18(20)10-12-8-9-15(18)14-7-5-4-6-13(12)14/h4-7,12,15,20H,8-11H2,1-3H3/t12-,15-,18+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate?
tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate has a molecular weight of 288.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate is sourced from PubChem (CID 70999549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).