[(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate

C17H22O3 — CID 155931362

IUPAC[(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2CC[C@@]2(C)[C@@H]2CC(C)(C)C=C2C1=O
InChIInChI=1S/C17H22O3/c1-10(18)20-9-12-13-5-6-17(13,4)14-8-16(2,3)7-11(14)15(12)19/h7,14H,5-6,8-9H2,1-4H3/t14-,17-/m1/s1
InChIKeyILHXYWVKYGAMQJ-RHSMWYFYSA-N
MW274.36 g/mol
LogP3.20
Rot. Bonds2

About [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate

[(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate (PubChem CID 155931362) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate.

Molecular Properties

Compound Name[(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate
PubChem CID155931362
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2CC[C@@]2(C)[C@@H]2CC(C)(C)C=C2C1=O
InChIInChI=1S/C17H22O3/c1-10(18)20-9-12-13-5-6-17(13,4)14-8-16(2,3)7-11(14)15(12)19/h7,14H,5-6,8-9H2,1-4H3/t14-,17-/m1/s1
InChIKeyILHXYWVKYGAMQJ-RHSMWYFYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl 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

[(1S,2E,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044262
[(1S,8S,10R,11R)-8,10-diacetyloxy-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 163044263
[(1S,2E,8R,10S,11S)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 162903398
[(1R,2E,4R,11S,12S)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045998
[2-oxo-2-[(5S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125125013
(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15871490
(8R,9S,10R,13S,14S,17R)-6-(acetyloxymethyl)-17-hydroxy-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710681
[6-(acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylbut-2-enoate
CID 162895470
[(1R,2R,4S,7S,9R,11R)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] 2-methylprop-2-enoate
CID 162942649
[(5'R)-1'-(acetyloxymethyl)-5'-hydroxy-5',7'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-2'-yl]methyl acetate
CID 15463319
[(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate
CID 170989789
[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 10093584

Frequently Asked Questions

What is the IUPAC name of [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate?
The IUPAC name of [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate (CID 155931362) is [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate.
What is the SMILES notation for [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate?
The canonical SMILES for [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate is CC(=O)OCC1=C2CC[C@@]2(C)[C@@H]2CC(C)(C)C=C2C1=O.
What is the InChIKey of [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate?
The InChIKey is ILHXYWVKYGAMQJ-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H22O3/c1-10(18)20-9-12-13-5-6-17(13,4)14-8-16(2,3)7-11(14)15(12)19/h7,14H,5-6,8-9H2,1-4H3/t14-,17-/m1/s1.
What are the key properties of [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate?
[(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate has a molecular weight of 274.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aS,7bS)-6,6,7b-trimethyl-4-oxo-1,2,7,7a-tetrahydrocyclobuta[e]inden-3-yl]methyl acetate is sourced from PubChem (CID 155931362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).