4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one

C16H20O — CID 102319492

IUPAC4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one
SMILESCC(=O)CC[C@@]12CCC[C@@H]1Cc1ccccc12
InChIInChI=1S/C16H20O/c1-12(17)8-10-16-9-4-6-14(16)11-13-5-2-3-7-15(13)16/h2-3,5,7,14H,4,6,8-11H2,1H3/t14-,16+/m1/s1
InChIKeyDQOVMYNQPZVXRS-ZBFHGGJFSA-N
MW228.34 g/mol
LogP3.65
Rot. Bonds3

About 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one

4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one (PubChem CID 102319492) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one.

Molecular Properties

Compound Name4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one
PubChem CID102319492
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one
SMILESCC(=O)CC[C@@]12CCC[C@@H]1Cc1ccccc12
InChIInChI=1S/C16H20O/c1-12(17)8-10-16-9-4-6-14(16)11-13-5-2-3-7-15(13)16/h2-3,5,7,14H,4,6,8-11H2,1H3/t14-,16+/m1/s1
InChIKeyDQOVMYNQPZVXRS-ZBFHGGJFSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one with MolForge

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Related Compounds

2-(1,2,3,4,9,9a-hexahydrofluoren-4a-yl)ethanamine
CID 57431239
pentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,15,17,19-hexaene
CID 102574244
(1-cyclohexyl-3,4-dihydro-2H-naphthalen-1-yl)methanol
CID 82944714
(15R)-pentacyclo[13.7.0.01,9.02,7.017,22]docosa-2,4,6,17,19,21-hexaene
CID 171404171
1-methyl-1-(3-oxobutyl)-3,4-dihydronaphthalen-2-one
CID 15148757
(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methanamine
CID 82933231
1-[(1R,2R)-2-methyl-1-phenylcyclopentyl]propan-2-one
CID 102001586
(4aS,9aR)-4-methyl-1,2,3,4,9,9a-hexahydrofluoren-4a-amine
CID 22841653
(1-cyclopropyl-3,4-dihydro-2H-naphthalen-1-yl)methanamine
CID 104819342
(3aR,8bS)-8b-hydroxy-2,3,3a,4-tetrahydrocyclopenta[a]inden-1-one
CID 102154676
4-(1,3-dimethyl-2,3-dihydroinden-1-yl)butan-2-one
CID 142902454
3-amino-3-cyclohexyl-1,2-dihydroinden-2-ol
CID 121267977

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one?
The IUPAC name of 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one (CID 102319492) is 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one.
What is the SMILES notation for 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one?
The canonical SMILES for 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one is CC(=O)CC[C@@]12CCC[C@@H]1Cc1ccccc12.
What is the InChIKey of 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one?
The InChIKey is DQOVMYNQPZVXRS-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H20O/c1-12(17)8-10-16-9-4-6-14(16)11-13-5-2-3-7-15(13)16/h2-3,5,7,14H,4,6,8-11H2,1H3/t14-,16+/m1/s1.
What are the key properties of 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one?
4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one has a molecular weight of 228.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-cyclopenta[a]inden-8b-yl]butan-2-one is sourced from PubChem (CID 102319492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).