(1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione

C21H24O5 — CID 98546133

IUPAC(1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione
SMILESCC1(C)OC(=O)[C@@]2(CC(=O)c3ccccc3)C(=O)O[C@]3(C)CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C21H24O5/c1-19(2)14-9-10-20(3)11-15(14)21(17(23)25-19,18(24)26-20)12-16(22)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,20-,21+/m1/s1
InChIKeyGKAZVABVIMWGEQ-CALQCPNCSA-N
MW356.42 g/mol
LogP3.31
Rot. Bonds3

About (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione

(1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione (PubChem CID 98546133) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione.

Molecular Properties

Compound Name(1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione
PubChem CID98546133
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione
SMILESCC1(C)OC(=O)[C@@]2(CC(=O)c3ccccc3)C(=O)O[C@]3(C)CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C21H24O5/c1-19(2)14-9-10-20(3)11-15(14)21(17(23)25-19,18(24)26-20)12-16(22)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,20-,21+/m1/s1
InChIKeyGKAZVABVIMWGEQ-CALQCPNCSA-N
XLogP3.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione 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 (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione?
The IUPAC name of (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione (CID 98546133) is (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione.
What is the SMILES notation for (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione?
The canonical SMILES for (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione is CC1(C)OC(=O)[C@@]2(CC(=O)c3ccccc3)C(=O)O[C@]3(C)CC[C@@H]1[C@@H]2C3.
What is the InChIKey of (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione?
The InChIKey is GKAZVABVIMWGEQ-CALQCPNCSA-N. The full InChI is InChI=1S/C21H24O5/c1-19(2)14-9-10-20(3)11-15(14)21(17(23)25-19,18(24)26-20)12-16(22)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,20-,21+/m1/s1.
What are the key properties of (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione?
(1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione has a molecular weight of 356.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,9S)-1,7,7-trimethyl-4-phenacyl-2,6-dioxatricyclo[6.2.2.04,9]dodecane-3,5-dione is sourced from PubChem (CID 98546133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).