(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate

C16H22O3 — CID 11129114

IUPAC(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate
SMILESCC(=O)OC1=C2C(C)(C)CCCC2(C)C(C(C)=O)=C1
InChIInChI=1S/C16H22O3/c1-10(17)12-9-13(19-11(2)18)14-15(3,4)7-6-8-16(12,14)5/h9H,6-8H2,1-5H3
InChIKeyWYDSRQXVAFTQKP-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.55
Rot. Bonds2

About (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate

(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate (PubChem CID 11129114) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate.

Molecular Properties

Compound Name(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate
PubChem CID11129114
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate
SMILESCC(=O)OC1=C2C(C)(C)CCCC2(C)C(C(C)=O)=C1
InChIInChI=1S/C16H22O3/c1-10(17)12-9-13(19-11(2)18)14-15(3,4)7-6-8-16(12,14)5/h9H,6-8H2,1-5H3
InChIKeyWYDSRQXVAFTQKP-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-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

[(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate
CID 11110333
[(4bR)-9-acetyloxy-4-hydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-yl] acetate
CID 23252568
[2-(1,2-dimethylcyclopent-2-en-1-yl)phenyl] acetate
CID 599748
(1-methylcyclobutyl) acetate
CID 13396130
1-(3,3-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl)ethanone
CID 71330732
[2-hydroxy-6-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]phenyl] acetate
CID 135042007
[4-[(1-carbonochloridoylcyclobutyl)methyl]phenyl] acetate
CID 15670525
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
(5-acetyloxydispiro[2.2.26.23]deca-4,9-dien-10-yl) acetate
CID 24976993
(3,4-diacetyloxy-5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl) acetate
CID 10927765
methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate
CID 102345261

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate?
The IUPAC name of (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate (CID 11129114) is (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate.
What is the SMILES notation for (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate?
The canonical SMILES for (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate is CC(=O)OC1=C2C(C)(C)CCCC2(C)C(C(C)=O)=C1.
What is the InChIKey of (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate?
The InChIKey is WYDSRQXVAFTQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-10(17)12-9-13(19-11(2)18)14-15(3,4)7-6-8-16(12,14)5/h9H,6-8H2,1-5H3.
What are the key properties of (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate?
(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate has a molecular weight of 262.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate is sourced from PubChem (CID 11129114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).