(3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one

C13H18O — CID 102506672

IUPAC(3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one
SMILESC[C@]12CCCC3=CC[C@H](CCC1=O)[C@@H]32
InChIInChI=1S/C13H18O/c1-13-8-2-3-9-4-5-10(12(9)13)6-7-11(13)14/h4,10,12H,2-3,5-8H2,1H3/t10-,12-,13+/m1/s1
InChIKeyRDDOWKDFRRFTSK-RTXFEEFZSA-N
MW190.29 g/mol
LogP3.10
Rot. Bonds

About (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one

(3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one (PubChem CID 102506672) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one.

Molecular Properties

Compound Name(3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one
PubChem CID102506672
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one
SMILESC[C@]12CCCC3=CC[C@H](CCC1=O)[C@@H]32
InChIInChI=1S/C13H18O/c1-13-8-2-3-9-4-5-10(12(9)13)6-7-11(13)14/h4,10,12H,2-3,5-8H2,1H3/t10-,12-,13+/m1/s1
InChIKeyRDDOWKDFRRFTSK-RTXFEEFZSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-2-(4-methylcyclohex-2-en-1-yl)cyclopentan-1-one
CID 24976789
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene
CID 143187513
(8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 56974689
(3R,13S)-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53477056
(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101261732
(4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11001084
11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
CID 14017052
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70090110

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one?
The IUPAC name of (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one (CID 102506672) is (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one.
What is the SMILES notation for (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one?
The canonical SMILES for (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one is C[C@]12CCCC3=CC[C@H](CCC1=O)[C@@H]32.
What is the InChIKey of (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one?
The InChIKey is RDDOWKDFRRFTSK-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H18O/c1-13-8-2-3-9-4-5-10(12(9)13)6-7-11(13)14/h4,10,12H,2-3,5-8H2,1H3/t10-,12-,13+/m1/s1.
What are the key properties of (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one?
(3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one has a molecular weight of 190.29 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,8bS)-5a-methyl-2,3,3a,4,6,7,8,8b-octahydroacenaphthylen-5-one is sourced from PubChem (CID 102506672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).