(3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate

C22H27NO3 — CID 153371306

IUPAC(3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate
SMILESCC(=O)Oc1cc(C(C)(C)C)cc2c1C1CC(C#N)=CCC1C(C)(C)O2
InChIInChI=1S/C22H27NO3/c1-13(24)25-18-10-15(21(2,3)4)11-19-20(18)16-9-14(12-23)7-8-17(16)22(5,6)26-19/h7,10-11,16-17H,8-9H2,1-6H3
InChIKeyNMLIBIAZYFTYIO-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.02
Rot. Bonds1

About (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate

(3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate (PubChem CID 153371306) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate.

Molecular Properties

Compound Name(3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate
PubChem CID153371306
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate
SMILESCC(=O)Oc1cc(C(C)(C)C)cc2c1C1CC(C#N)=CCC1C(C)(C)O2
InChIInChI=1S/C22H27NO3/c1-13(24)25-18-10-15(21(2,3)4)11-19-20(18)16-9-14(12-23)7-8-17(16)22(5,6)26-19/h7,10-11,16-17H,8-9H2,1-6H3
InChIKeyNMLIBIAZYFTYIO-UHFFFAOYSA-N
XLogP5.02
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate 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

[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 151625140
[3-tert-butyl-6,6-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 156733804
(6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile
CID 153371300
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane
CID 156733801
[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
CID 123445646
(10aR)-3-tert-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143174069
[7-[1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] 2,2-dimethylpropanoate
CID 153371158
methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate
CID 153371167
(6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 166741004
3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 153371253
(10aS)-3-(8-bromo-2-methyloctan-2-yl)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 90376704

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate?
The IUPAC name of (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate (CID 153371306) is (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate.
What is the SMILES notation for (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate?
The canonical SMILES for (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate is CC(=O)Oc1cc(C(C)(C)C)cc2c1C1CC(C#N)=CCC1C(C)(C)O2.
What is the InChIKey of (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate?
The InChIKey is NMLIBIAZYFTYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13(24)25-18-10-15(21(2,3)4)11-19-20(18)16-9-14(12-23)7-8-17(16)22(5,6)26-19/h7,10-11,16-17H,8-9H2,1-6H3.
What are the key properties of (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate?
(3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate has a molecular weight of 353.46 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate is sourced from PubChem (CID 153371306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).